Alexander Mackerell
Univ. of Maryland, Pharmacy
Appearances
DateApril 15, 2021The classical Drude oscillator model represents a computationally efficient approach for the explicit treatment of electronic polarizability in an empirical force field…Presenter
Univ. of Maryland, Pharmacy
DateAugust 23, 2021Accuracy of small molecule force fields lies at the crux of computer aided drug design. While a wide range of additive force fields have been remarkably successful in addressing the key findings of drug design projects, their limitations impede their accuracy…Presenter
Speakers
Univ. of Maryland, Pharmacy- DateAugust 23, 2021The classical Drude oscillator model represents a computationally efficient approach for the explicit treatment of electronic polarizability in an empirical force field…
Presenter
Univ. of Maryland, Pharmacy 
DateAugust 24, 2021Accuracy of small molecule force fields lies at the crux of computer aided drug design. While a wide range of additive force fields have been remarkably successful in addressing the key findings of drug design projects, their limitations impede their accuracy…Presenter
Speakers
Univ. of Maryland, Pharmacy- DateMarch 20, 2022Cells utilize multiple systems to maintain homeostasis. In healthy cells, these systems function normally however, cancer cells can hijack these systems to promote tumor growth…
Presenter
Graduate Research Assistant, University of Maryland, BaltimoreSpeakers
- DateMarch 20, 2022Polypharmacologic agents have increased in popularity, especially in the treatment of multifactorial diseases such as cancer…
Presenter
Graduate Research Assistant, University of Maryland School of PharmacySpeakers
- DateMarch 22, 2022Division/Committee: [COMP] Division of Computers in Chemistry
Organizers
Univ. of Maryland, PharmacyUniversity of South FloridaPresiders
Georgia Institute of TechnologyUniversity of Maryland - DateMarch 22, 2022Division/Committee: [COMP] Division of Computers in Chemistry
Organizers
Univ. of Maryland, PharmacyUniversity of South FloridaPresiders
Karolinska Inst Dept BiosciencJustin A. Lemkul, Ph.D.Assistant Professor, Virginia Tech - DateMarch 22, 2022Development of empirical force fields including the additive all-atom CHARMM force field and more recently the polarizable classical Drude oscillator model has consumed a significant part of my life over that last 35 years…
Presenter
Univ. of Maryland, Pharmacy - DateAugust 22, 2022The charge of a protein directly influences its stability, solubility, and interactions with other molecules. The net charge of a protein is affected by its environment, including the solvent composition, pH, and temperature…
Presenter
University of Maryland BaltimoreSpeakers
Univ. of Maryland, Pharmacy - Protein-based therapeutics typically require high concentrations of the active protein, which can lead to phase separation (aggregation) and high viscosity…
Presenter
University of Maryland BaltimoreSpeakers
Olgun Guvench, M.D., Ph.D.Associate Professor, University of New England School of PharmacyUniv. of Maryland, Pharmacy - Protein-based therapeutics are becoming increasingly important in the pharmaceutical industry, with 16 out of the total 50 FDA approved therapeutics in 2021 being peptide or protein biologics…
Presenter
University of Maryland BaltimoreSpeakers
Univ. of Maryland, Pharmacy - Molecular dynamics (MD) simulation is a widely used tool to study molecular behavior with atomic precision. In MD simulations an accurate force field is required for convincing and rigorous results…
Presenter
Ph.D. Student, University of AlbertaSpeaker
Univ. of Maryland, Pharmacy - THE LENNARD-JONES (LJ) PARAMETERS IN THE ADDITIVE CHARMM AND DRUDE FORCE FIELDS ARE IMPERATIVE FOR ACCURATE MODELING OF THE VAN DER WAALS INTERACTIONS BETWEEN ATOMS AS WELL AS FINE TUNING THE EXTENT OF THE ELECTROSTATIC INTERACTIONS…
Presenter
Speakers
University of Maryland BaltimorePh.D. Student, University of AlbertaUniv. of Maryland, Pharmacy - CHARMM Drude force field (FF) is a well-established atomistic FF for biomolecules such as proteins, nucleic acids, lipids, and carbohydrates…
Presenter
Speaker
Univ. of Maryland, Pharmacy - Micelle forming tendency of ionic liquids (ILs) in an aqueous medium can be used for efficient delivery of non-soluble drug molecules. The equilibrium of five drug molecules in three different types of ionic liquids is studied using molecular dynamics (MD) simulations…
Presenter
Speakers
Univ. of Maryland, Pharmacy - The fast and accurate assessment of unbinding kinetics of ligands from proteins remains challenging due to high computational requirements and the lack of the information about the molecular transition states due to limited conformational sampling…
Presenter
Speaker
Univ. of Maryland, Pharmacy - The fast and accurate assessment of unbinding kinetics of ligands from proteins remains challenging due to high computational requirements and the lack of the information about the molecular transition states due to limited conformational sampling…
Speakers
Univ. of Maryland, Pharmacy - : [BIOL] Division of Biological Chemistry
Speakers
NC State UniversityUniv. of Maryland, PharmacyPostdoctoral Fellow, Australian National UniversityTechnological University DublinUniversity of Florida - : [BIOL] Division of Biological Chemistry
Speakers
University of FloridaNC State UniversityYale UniversityAssociate Professor, Messiah CollegeUniv. of Maryland, PharmacyAssistant Professor of Chemistry, Ball State UniversitySt. Mary's College of MarylandAssociate Professor of Chemistry, Rhodes CollegeMuhlenberg CollegeAmgen Inc.Professor, Virginia TechUniversity of Arkansas for Medical SciencesAssistant Professor, University of Central FloridaMississippi State UniversityMichigan StateSouthern Illinois University CarbondaleLafayette CollegeUniversity of PennsylvaniaAssociate Professor, Rochester Institute of TechnologyPurdue UniversitySyracuse UniversityPostraguate Researcher; Organic Research Chemist, Eotvos Lorand University ; Femtonics Ltd.University of MichiganLewis UniversityBall State UniversityGraduate Student, Texas A&M UniversityAssistant Professor of Chemistry, Missouri State UniversityScientist, Axion Analytical Labs, IncProfessor, Tufts UniversityAssistant Professor of Chemistry & Biochemistry, Gonzaga UniversityAssociate Professor, Saint Louis UniversityUniversity of Wisconsin-Eau ClaireElizabeth S. Thrall, Ph.D.Assistant Professor of Chemistry, Fordham UniversityAssistant Professor of Basic Research (interim), Weill Cornell Medicine College (WCMC) - The fast and accurate assessment of unbinding kinetics of ligands from proteins remains challenging due to high computational requirements and the lack of the information about the molecular transition states due to limited conformational sampling…
Speakers
Univ. of Maryland, Pharmacy - : [BIOL] Division of Biological Chemistry
Speakers
NC State UniversityUniv. of Maryland, PharmacyPostdoctoral Fellow, Australian National UniversityTechnological University DublinUniversity of Florida - : [BIOL] Division of Biological Chemistry
Speakers
University of FloridaNC State UniversityYale UniversityAssociate Professor, Messiah CollegeUniv. of Maryland, PharmacyAssistant Professor of Chemistry, Ball State UniversitySt. Mary's College of MarylandAssociate Professor of Chemistry, Rhodes CollegeMuhlenberg CollegeAmgen Inc.Professor, Virginia TechUniversity of Arkansas for Medical SciencesAssistant Professor, University of Central FloridaMississippi State UniversityMichigan StateSouthern Illinois University CarbondaleLafayette CollegeUniversity of PennsylvaniaAssociate Professor, Rochester Institute of TechnologyPurdue UniversitySyracuse UniversityPostraguate Researcher; Organic Research Chemist, Eotvos Lorand University ; Femtonics Ltd.University of MichiganLewis UniversityBall State UniversityGraduate Student, Texas A&M UniversityAssistant Professor of Chemistry, Missouri State UniversityScientist, Axion Analytical Labs, IncProfessor, Tufts UniversityAssistant Professor of Chemistry & Biochemistry, Gonzaga UniversityAssociate Professor, Saint Louis UniversityUniversity of Wisconsin-Eau ClaireElizabeth S. Thrall, Ph.D.Assistant Professor of Chemistry, Fordham UniversityAssistant Professor of Basic Research (interim), Weill Cornell Medicine College (WCMC) - Protein-based therapeutics typically require high concentrations of the active protein, which can lead to phase separation (aggregation) and high viscosity…
Speakers
University of Maryland BaltimoreOlgun Guvench, M.D., Ph.D.Associate Professor, University of New England School of PharmacyUniv. of Maryland, Pharmacy - : [COLL] Division of Colloid & Surface Chemistry
Speakers
SRNL & UGAGeorgia Gwinnett CollegeUniversity of Missouri-Kansas CityVirginia Polytechnic Institute and State UniversitySr. Scientist, Lawrence Berkeley National LaboratoryUniversity of PittsburghUniversity of Maryland BaltimoreOlgun Guvench, M.D., Ph.D.Associate Professor, University of New England School of PharmacyUniv. of Maryland, PharmacyOklahoma State UniversityAudra Goach, PhDProfessor of Chemisty, Monmouth CollegeUniversity of New Hampshire - The fast and accurate assessment of unbinding kinetics of ligands from proteins remains challenging due to high computational requirements and the lack of the information about the molecular transition states due to limited conformational sampling…
Speakers
Univ. of Maryland, Pharmacy - : [BIOL] Division of Biological Chemistry
Speakers
NC State UniversityUniv. of Maryland, PharmacyPostdoctoral Fellow, Australian National UniversityTechnological University DublinUniversity of Florida - : [BIOL] Division of Biological Chemistry
Speakers
University of FloridaNC State UniversityYale UniversityAssociate Professor, Messiah CollegeUniv. of Maryland, PharmacyAssistant Professor of Chemistry, Ball State UniversitySt. Mary's College of MarylandAssociate Professor of Chemistry, Rhodes CollegeMuhlenberg CollegeAmgen Inc.Professor, Virginia TechUniversity of Arkansas for Medical SciencesAssistant Professor, University of Central FloridaMississippi State UniversityMichigan StateSouthern Illinois University CarbondaleLafayette CollegeUniversity of PennsylvaniaAssociate Professor, Rochester Institute of TechnologyPurdue UniversitySyracuse UniversityPostraguate Researcher; Organic Research Chemist, Eotvos Lorand University ; Femtonics Ltd.University of MichiganLewis UniversityBall State UniversityGraduate Student, Texas A&M UniversityAssistant Professor of Chemistry, Missouri State UniversityScientist, Axion Analytical Labs, IncProfessor, Tufts UniversityAssistant Professor of Chemistry & Biochemistry, Gonzaga UniversityAssociate Professor, Saint Louis UniversityUniversity of Wisconsin-Eau ClaireElizabeth S. Thrall, Ph.D.Assistant Professor of Chemistry, Fordham UniversityAssistant Professor of Basic Research (interim), Weill Cornell Medicine College (WCMC) - Protein-based therapeutics typically require high concentrations of the active protein, which can lead to phase separation (aggregation) and high viscosity…
Speakers
University of Maryland BaltimoreOlgun Guvench, M.D., Ph.D.Associate Professor, University of New England School of PharmacyUniv. of Maryland, Pharmacy - : [COLL] Division of Colloid & Surface Chemistry
Speakers
SRNL & UGAGeorgia Gwinnett CollegeUniversity of Missouri-Kansas CityVirginia Polytechnic Institute and State UniversitySr. Scientist, Lawrence Berkeley National LaboratoryUniversity of PittsburghUniversity of Maryland BaltimoreOlgun Guvench, M.D., Ph.D.Associate Professor, University of New England School of PharmacyUniv. of Maryland, PharmacyOklahoma State UniversityAudra Goach, PhDProfessor of Chemisty, Monmouth CollegeUniversity of New Hampshire - Protein-based therapeutics are becoming increasingly important in the pharmaceutical industry, with 16 out of the total 50 FDA approved therapeutics in 2021 being peptide or protein biologics…
Speakers
University of Maryland BaltimoreUniv. of Maryland, Pharmacy - : [COMP] Division of Computers in Chemistry
Speakers
Schrodinger, IncNational Taiwan UniversityClemson UniversityPhD-MBA Candidate, Massachusetts Institute of TechnologyUniversity of Maryland BaltimoreUniv. of Maryland, PharmacyPhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversityCarnegie Mellon UniversityTechnion Israel Institute of TechnologyKorea UniversityRutgers UniversityPhD Candidate, Virginia TechNational Institute of Chemistry - Molecular dynamics (MD) simulation is a widely used tool to study molecular behavior with atomic precision. In MD simulations an accurate force field is required for convincing and rigorous results…
Speakers
Ph.D. Student, University of AlbertaUniv. of Maryland, Pharmacy - : [COMP] Division of Computers in Chemistry
Speakers
Associate Professor, Western University of Health SciencesTemple UniversityProfessor, University of ArkansasPh.D. Student, University of AlbertaUniv. of Maryland, PharmacyJustin A. Lemkul, Ph.D.Assistant Professor, Virginia TechUniversity of Maryland Baltimore - THE LENNARD-JONES (LJ) PARAMETERS IN THE ADDITIVE CHARMM AND DRUDE FORCE FIELDS ARE IMPERATIVE FOR ACCURATE MODELING OF THE VAN DER WAALS INTERACTIONS BETWEEN ATOMS AS WELL AS FINE TUNING THE EXTENT OF THE ELECTROSTATIC INTERACTIONS…
Speakers
University of Maryland BaltimorePh.D. Student, University of AlbertaUniv. of Maryland, Pharmacy - CHARMM Drude force field (FF) is a well-established atomistic FF for biomolecules such as proteins, nucleic acids, lipids, and carbohydrates…
Speakers
Univ. of Maryland, Pharmacy - Micelle forming tendency of ionic liquids (ILs) in an aqueous medium can be used for efficient delivery of non-soluble drug molecules. The equilibrium of five drug molecules in three different types of ionic liquids is studied using molecular dynamics (MD) simulations…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Associate Professor, Western University of Health SciencesTemple UniversityUniversity of ChicagoGraduate Student, Rutgers UniversityRutgers The State University of New JerseyAssociate Professor, University of Colorado BoulderSenior Research Scientist, IBM ResearchManager and Senior Technical Staff Member, Industrial Technology & Science, IBM ResearchStaff Scientist, Sandia National LabsUniv. of Maryland, Pharmacy - : [COMP] Division of Computers in Chemistry
Speakers
University of South FloridaAssociate Professor, Messiah CollegeIndiana Univ Purdue Univ IndianapolisUniversity of KentuckyFordham UniversityAssociate Professor of Chemistry, University of KentuckyBrooklyn CollegeUniversity of PittsburghUniversity of Texas at El Paso University Research InstituteGeorgia Institute of TechnologyGeorgia Institute of TechPhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversityCarnegie Mellon UniversityUniversity of AkronAssociate Professor of Chemistry, Missouri State UniversityRutgers The State University of New JerseyCarnegie Mellon UniversityResearch Scientist, Lawrence Berkeley National LaboratoryE O Lawrence Berkeley National LaboratoryAssistant Professor, Massachusetts Institute of TechnologyRutgers UniversityGraduate Student, University of Minnesota Twin CitiesUC BerkeleyUC BerkeleyPostdoctoral Associate, University of MinnesotaUniversity of Chicago Division of the Physical SciencesMassachusetts Institute of TechnologyThe University of Texas at DallasWayne State UniversityCatalytic principles from natural enzymes for design of synthetic catalysts, University of California San DiegoUniversity of MissouriUniversity of California San DiegoPostdoctoral Research Scholar, University of California, San DiegoUniversity of California, San DiegoRice UniversityGraduate Student, University of VictoriaUniversity of MarylandProfessor, Uppsala UniversityRheinisch Westfalische Technische Hochschule Aachen Fakultat fur Mathematik Informatik und NaturwissenschaftenHead of Lab Linked Scientific Knowledge, Technische InformationsbibliothekCalifornia Institute of TechnologyUniversity of California RiversideUniversity of CaliforniaGraduate Student, Rutgers UniversityUniv of Ontario Inst of TechSchrodinger IncMathew D. Halls, Ph.D.Senior Vice President, Materials Science, Schrödinger, Inc.Assistant Professor, Missouri State UniversityAssociate Professor, University of KansasPh.D. Student, Massachusetts Institute of TechnologyStony Brook UniversityCarlos Simmerling, PhDProfessor, SUNY Stony BrookProfessor, Indian Institute of Technology KharagpurAssociate Professor, Western University of Health SciencesAssociate Professor of Chemistry, Centenary UniversityPhD Student, Indian Institute of Technology JammuPennsylvania State UnivTexas A&M UniversityNationwide Children's HospitalUniv. of Maryland, PharmacyUniversity of PittsburghUniv of North CarolinaAssistant Professor, Eastern Illinois UniversityUniversity of Texas at DallasBrown UnivUniversity of South FloridaThe University of OklahomaUniversity of Kentucky College of Arts and SciencesChemistry Graduate Student, University of IowaUniversity of IowaThe University of MississippiPurdue UniversityAssistant Professor, University of FindlayAssociate Professor of Chemistry, University of FindlayJohns Hopkins UniversityJohns Hopkins UniversityUniversity of Illinois at Urbana-ChampaignUniversity of MinnesotaThe University of MemphisClarkson UniversityApplication Scientist, OptibriumLafayette CollegeIndian Institute of Technology DelhiUniversity of Wisconsin-Eau ClaireComputational Scientist, Pacific Nortwest National LaboratoryGraduate Student Researcher, University of California San DiegoUniversity of PittsburghMichigan State UniversityArgonne National LaboratoryMichigan State UniversityPostdoctoral Research Scholar, Michigan State UniversityMichigan State UniversityStaff Scientist, Sandia National LabsArizona State UniversityProfessor, Haverford CollegeNorth Dakota State UniversityAssociate Professor, North Dakota State UniversityPennsylvania State UniversityTexas A&M UnivIndiana UnivOld Dominion UniversityNorth Dakota State UniversityAssistant Professor, University of South Carolina SystemFlorida Gulf Coast UniversityAssociate Professor, Texas A&M University SystemSyracuse UniversityAssistant Professor, Oakland UniversityNorth Carolina State University - The fast and accurate assessment of unbinding kinetics of ligands from proteins remains challenging due to high computational requirements and the lack of the information about the molecular transition states due to limited conformational sampling…
Speakers
Univ. of Maryland, Pharmacy - : [BIOL] Division of Biological Chemistry
Speakers
NC State UniversityUniv. of Maryland, PharmacyPostdoctoral Fellow, Australian National UniversityTechnological University DublinUniversity of Florida - : [BIOL] Division of Biological Chemistry
Speakers
University of FloridaNC State UniversityYale UniversityAssociate Professor, Messiah CollegeUniv. of Maryland, PharmacyAssistant Professor of Chemistry, Ball State UniversitySt. Mary's College of MarylandAssociate Professor of Chemistry, Rhodes CollegeMuhlenberg CollegeAmgen Inc.Professor, Virginia TechUniversity of Arkansas for Medical SciencesAssistant Professor, University of Central FloridaMississippi State UniversityMichigan StateSouthern Illinois University CarbondaleLafayette CollegeUniversity of PennsylvaniaAssociate Professor, Rochester Institute of TechnologyPurdue UniversitySyracuse UniversityPostraguate Researcher; Organic Research Chemist, Eotvos Lorand University ; Femtonics Ltd.University of MichiganLewis UniversityBall State UniversityGraduate Student, Texas A&M UniversityAssistant Professor of Chemistry, Missouri State UniversityScientist, Axion Analytical Labs, IncProfessor, Tufts UniversityAssistant Professor of Chemistry & Biochemistry, Gonzaga UniversityAssociate Professor, Saint Louis UniversityUniversity of Wisconsin-Eau ClaireElizabeth S. Thrall, Ph.D.Assistant Professor of Chemistry, Fordham UniversityAssistant Professor of Basic Research (interim), Weill Cornell Medicine College (WCMC) - Protein-based therapeutics typically require high concentrations of the active protein, which can lead to phase separation (aggregation) and high viscosity…
Speakers
University of Maryland BaltimoreOlgun Guvench, M.D., Ph.D.Associate Professor, University of New England School of PharmacyUniv. of Maryland, Pharmacy - : [COLL] Division of Colloid & Surface Chemistry
Speakers
SRNL & UGAGeorgia Gwinnett CollegeUniversity of Missouri-Kansas CityVirginia Polytechnic Institute and State UniversityUniversity of PittsburghUniversity of Maryland BaltimoreOlgun Guvench, M.D., Ph.D.Associate Professor, University of New England School of PharmacyUniv. of Maryland, PharmacyOklahoma State UniversityAudra Goach, PhDProfessor of Chemisty, Monmouth CollegeUniversity of New Hampshire - Protein-based therapeutics are becoming increasingly important in the pharmaceutical industry, with 16 out of the total 50 FDA approved therapeutics in 2021 being peptide or protein biologics…
Speakers
University of Maryland BaltimoreUniv. of Maryland, Pharmacy - : [COMP] Division of Computers in Chemistry
Speakers
Schrodinger, IncNational Taiwan UniversityClemson UniversityPhD-MBA Candidate, Massachusetts Institute of TechnologyUniversity of Maryland BaltimoreUniv. of Maryland, PharmacyPhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversityCarnegie Mellon UniversityTechnion Israel Institute of TechnologyKorea UniversityRutgers UniversityPhD Candidate, Virginia TechNational Institute of Chemistry - Molecular dynamics (MD) simulation is a widely used tool to study molecular behavior with atomic precision. In MD simulations an accurate force field is required for convincing and rigorous results…
Speakers
Ph.D. Student, University of AlbertaUniv. of Maryland, Pharmacy - : [COMP] Division of Computers in Chemistry
Speakers
Associate Professor, Western University of Health SciencesTemple UniversityProfessor, University of ArkansasPh.D. Student, University of AlbertaUniv. of Maryland, PharmacyJustin A. Lemkul, Ph.D.Assistant Professor, Virginia TechUniversity of Maryland Baltimore - THE LENNARD-JONES (LJ) PARAMETERS IN THE ADDITIVE CHARMM AND DRUDE FORCE FIELDS ARE IMPERATIVE FOR ACCURATE MODELING OF THE VAN DER WAALS INTERACTIONS BETWEEN ATOMS AS WELL AS FINE TUNING THE EXTENT OF THE ELECTROSTATIC INTERACTIONS…
Speakers
University of Maryland BaltimorePh.D. Student, University of AlbertaUniv. of Maryland, Pharmacy - CHARMM Drude force field (FF) is a well-established atomistic FF for biomolecules such as proteins, nucleic acids, lipids, and carbohydrates…
Speakers
Univ. of Maryland, Pharmacy - Micelle forming tendency of ionic liquids (ILs) in an aqueous medium can be used for efficient delivery of non-soluble drug molecules. The equilibrium of five drug molecules in three different types of ionic liquids is studied using molecular dynamics (MD) simulations…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Associate Professor, Western University of Health SciencesTemple UniversityUniversity of ChicagoGraduate Student, Rutgers UniversityRutgers The State University of New JerseyAssociate Professor, University of Colorado BoulderSenior Research Scientist, IBM ResearchManager and Senior Technical Staff Member, Industrial Technology & Science, IBM ResearchStaff Scientist, Sandia National LabsUniv. of Maryland, Pharmacy - : [COMP] Division of Computers in Chemistry
Speakers
University of South FloridaAssociate Professor, Messiah CollegeIndiana Univ Purdue Univ IndianapolisUniversity of KentuckyFordham UniversityAssociate Professor of Chemistry, University of KentuckyBrooklyn CollegeUniversity of PittsburghUniversity of Texas at El Paso University Research InstituteGeorgia Institute of TechnologyGeorgia Institute of TechPhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversityCarnegie Mellon UniversityUniversity of AkronAssociate Professor of Chemistry, Missouri State UniversityRutgers The State University of New JerseyCarnegie Mellon UniversityResearch Scientist, Lawrence Berkeley National LaboratoryE O Lawrence Berkeley National LaboratoryAssistant Professor, Massachusetts Institute of TechnologyRutgers UniversityGraduate Student, University of Minnesota Twin CitiesUC BerkeleyUC BerkeleyPostdoctoral Associate, University of MinnesotaUniversity of Chicago Division of the Physical SciencesMassachusetts Institute of TechnologyThe University of Texas at DallasWayne State UniversityCatalytic principles from natural enzymes for design of synthetic catalysts, University of California San DiegoUniversity of MissouriUniversity of California San DiegoPostdoctoral Research Scholar, University of California, San DiegoUniversity of California, San DiegoRice UniversityGraduate Student, University of VictoriaUniversity of MarylandProfessor, Uppsala UniversityRheinisch Westfalische Technische Hochschule Aachen Fakultat fur Mathematik Informatik und NaturwissenschaftenHead of Lab Linked Scientific Knowledge, Technische InformationsbibliothekCalifornia Institute of TechnologyUniversity of California RiversideUniversity of CaliforniaGraduate Student, Rutgers UniversityUniv of Ontario Inst of TechSchrodinger IncMathew D. Halls, Ph.D.Senior Vice President, Materials Science, Schrödinger, Inc.Assistant Professor, Missouri State UniversityAssociate Professor, University of KansasPh.D. Student, Massachusetts Institute of TechnologyStony Brook UniversityCarlos Simmerling, PhDProfessor, SUNY Stony BrookProfessor, Indian Institute of Technology KharagpurAssociate Professor, Western University of Health SciencesAssociate Professor of Chemistry, Centenary UniversityPhD Student, Indian Institute of Technology JammuPennsylvania State UnivTexas A&M UniversityNationwide Children's HospitalUniv. of Maryland, PharmacyUniversity of PittsburghUniv of North CarolinaAssistant Professor, Eastern Illinois UniversityUniversity of Texas at DallasBrown UnivUniversity of South FloridaThe University of OklahomaUniversity of Kentucky College of Arts and SciencesChemistry Graduate Student, University of IowaUniversity of IowaThe University of MississippiPurdue UniversityAssistant Professor, University of FindlayAssociate Professor of Chemistry, University of FindlayJohns Hopkins UniversityJohns Hopkins UniversityUniversity of Illinois at Urbana-ChampaignUniversity of MinnesotaThe University of MemphisClarkson UniversityApplication Scientist, OptibriumLafayette CollegeIndian Institute of Technology DelhiUniversity of Wisconsin-Eau ClaireComputational Scientist, Pacific Nortwest National LaboratoryGraduate Student Researcher, University of California San DiegoUniversity of PittsburghMichigan State UniversityArgonne National LaboratoryMichigan State UniversityPostdoctoral Research Scholar, Michigan State UniversityMichigan State UniversityStaff Scientist, Sandia National LabsArizona State UniversityProfessor, Haverford CollegeNorth Dakota State UniversityAssociate Professor, North Dakota State UniversityPennsylvania State UniversityTexas A&M UnivIndiana UnivOld Dominion UniversityNorth Dakota State UniversityAssistant Professor, University of South Carolina SystemFlorida Gulf Coast UniversityAssociate Professor, Texas A&M University SystemSyracuse UniversityAssistant Professor, Oakland UniversityNorth Carolina State University - DateMarch 26, 2023The fast and accurate assessment of unbinding kinetics of ligands from proteins remains challenging due to high computational requirements and the lack of the information about the molecular transition states due to limited conformational sampling…
Presenter
Speaker
Univ. of Maryland, Pharmacy - DateMarch 28, 2023Molecular Dynamics (MD) simulations play an essential role in determining the structural and dynamical properties of biomolecular systems. The underlying force field in MD simulations helps to determine the accuracy of the simulations…
Presenter
Speakers
Univ. of Maryland, Pharmacy - DateMarch 28, 2023Accurate and rapid calculation of ligand-macromolecule binding free energies has many applications in computer-aided drug design (CADD) from finding binding hotspots, screening large drug-like molecule databases, and for optimization of ligands to approve their affinity to targets such as proteins…
Presenter
Speakers
- DateMarch 29, 2023Protein-based therapeutics typically require high concentrations of the active protein, which can lead to phase separation (aggregation) and high viscosity…
Presenter
University of Maryland BaltimoreSpeakers
Olgun Guvench, M.D., Ph.D.Associate Professor, University of New England School of PharmacyUniv. of Maryland, Pharmacy - DateMarch 28, 2023Protein-based therapeutics are becoming increasingly important in the pharmaceutical industry, with 16 out of the total 50 FDA approved therapeutics in 2021 being peptide or protein biologics…
Presenter
University of Maryland BaltimoreSpeakers
Univ. of Maryland, Pharmacy - DateMarch 26, 2023Molecular dynamics (MD) simulation is a widely used tool to study molecular behavior with atomic precision. In MD simulations an accurate force field is required for convincing and rigorous results…
Presenter
Ph.D. Student, University of AlbertaSpeaker
Univ. of Maryland, Pharmacy - DateMarch 26, 2023The Lennard-Jones (LJ) parameters in the Additive CHARMM and Drude Force Fields are imperative for accurate modeling of the van der Waals interactions between atoms as well as fine tuning the extent of the electrostatic interactions…
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Speakers
University of Maryland BaltimorePh.D. Student, University of AlbertaUniv. of Maryland, Pharmacy - DateMarch 26, 2023CHARMM Drude force field (FF) is a well-established atomistic FF for biomolecules such as proteins, nucleic acids, lipids, and carbohydrates…
Presenter
Speaker
Univ. of Maryland, Pharmacy - DateMarch 27, 2023Micelle forming tendency of ionic liquids (ILs) in an aqueous medium can be used for efficient delivery of non-soluble drug molecules. The equilibrium of five drug molecules in three different types of ionic liquids is studied using molecular dynamics (MD) simulations…
Presenter
Speakers
Univ. of Maryland, Pharmacy - DateMarch 28, 2023RNA molecules can act as potential drug targets in different diseases, as their dysregulated expression or misfolding can alter various cellular processes…
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Speaker
Univ. of Maryland, Pharmacy - DateMarch 29, 2023Covalent drug design is currently an important component in drug discovery…
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Univ. of Maryland, Pharmacy - DateMarch 29, 2023A key hallmark of cancer is the ability to manipulate homeostatic pathways within cells. A major example of this is the B-cell lymphoma 2 (BCL-2) protein mediated intrinsic apoptotic pathway. The BCL-2 protein family comprises anti-apoptotic proteins (e.g…
Presenter
Graduate Research Assistant, University of Maryland, BaltimoreSpeakers
- DateMarch 18, 2024Improving empirical force fields and computer-aided drug design (CADD) methods represent continuous efforts. In both areas of computational chemistry artificial intelligence/machine learning (AI/ML) approaches have been widely applied…
Presenter
Univ. of Maryland, Pharmacy - DateMarch 17, 2024The CHARMM36 lipid force field (C36) has been optimized for use with both a force-based switching function on Lennard-Jones (LJ) interaction with long-range electrostatic particle-mesh Ewald (PME) and for long-range LJ particle-mesh Ewald (C36/LJ-PME)…
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Ph.D. Student, University of AlbertaUniv. of Maryland, PharmacyUniversity of Maryland - College Park - DateAugust 21, 2024Histone deacetylases are enzymes that catalyze the cleavage of acetyl groups from lysine residues of many proteins in the body, most particularly histone proteins. Overexpression of HDAC proteins may prevent the transcription of proteins necessary for the prevention of various types of cancer…
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Speakers
- DateAugust 20, 2024The classical Drude polarizable force field (FF) is a well-established atomistic FF for biomolecules such as proteins, nucleic acids, lipids, and carbohydrates…
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Speaker
Univ. of Maryland, Pharmacy - DateAugust 19, 2024Room temperature ionic liquids (IL) are a class of organic salts with melting points below 100oC. More recently, ILs have been used to enhance the solubility and permeability of hydrophobic drug molecules for their tendency to form micelle in aqueous solution trapping hydrophobic molecules…
Presenters
Speakers
Univ. of Maryland, Pharmacy - DateMarch 23, 2025Antibody-drug conjugates (ADCs) combine the targeting precision of monoclonal antibodies (mAbs) with the potent cell-killing ability of known chemotherapy drugs, thereby maximizing the drug’s efficacy while minimizing adverse effects…
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University of Maryland BaltimoreCo-Authors
Univ. of Maryland, Pharmacy - DateMarch 26, 2025Phosphorylation is a ubiquitous method of post-translational regulation of protein structure, function, and subcellular localization…
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Justin A. Lemkul, Ph.D.Assistant Professor, Virginia TechCo-Authors
- DateMarch 25, 2025Nucleic acid structures are critical in numerous biological processes and disease progression, yet it still remains a challenge to successfully target these structures…
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Co-Authors
Univ. of Maryland, PharmacyJustin A. Lemkul, Ph.D.Assistant Professor, Virginia Tech - DateAugust 19, 2025Evaluating the binding free energy of a drug candidate in the equilibrium state is essential during early-stage drug design. However, multiple studies have shown that drug efficacy often correlates better with binding kinetics than affinity alone…
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Co-Authors
- DateAugust 19, 2025The grand canonical Monte Carlo (GCMC) method is a general technique for simulating equilibrium states of molecular systems that have been widely used in simulations of condensed phase systems including in the presence of biological macromolecules…
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Co-Authors
Univ. of Maryland, Pharmacy - DateAugust 19, 2025PROTACs, chimeric molecules which form ternary complexes with a target protein and an E3 ligase, are an exciting new therapeutic modality. They work via the E3 ligase ubiquitinating the target thereby causing proteolytic degradation…
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Co-Authors
- DateAugust 19, 2025Membrane permeation of small molecules is a major challenge for drug delivery…
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Co-Author
Univ. of Maryland, Pharmacy - DateAugust 19, 2025Ribonucleic acid (RNA) has been actively investigated as a drug target due to its role in key biological processes, including genetic information transfer and catalysis. In order to perform these functions, RNA adopts diverse 3D conformations that are directly related to the biological activity…
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Co-Authors
Univ. of Maryland, Pharmacy - DateAugust 19, 2025Molecular dynamics (MD) simulations are widely used to investigate biological events attributed to its high spatial and temporal resolution that cannot be readily achieved by experiments. However, the accuracy relies greatly on the force field…
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Co-Authors
Ph.D. Student, University of AlbertaUniv. of Maryland, Pharmacy - DateAugust 19, 2025P38 MAP kinases, key members of the mitogen-activated protein kinase (MAPK) family, are critical mediators of cellular stress responses, including inflammation-related lung injury. Notably, elevated body temperatures associated with fever exacerbate lung injury, while hypothermia tends to reduce it…
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Co-Authors
Univ. of Maryland, Pharmacy - DateAugust 19, 2025This study focuses on optimizing the Drude polarizable protein force field (FF) to enhance its ability to accurately describe the equilibrium between folded and unfolded states in intrinsically disordered peptides (IDPs) and small proteins, while preserving its reliability for globular and transmem…
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Co-Author
Univ. of Maryland, Pharmacy - DateAugust 19, 2025The Drude polarizable force field (Drude FF) for nucleic acids provides a promising framework for accurately modeling biomolecules in molecular dynamics simulations by explicitly incorporating atomic polarizability…
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Ph.D. Student, University of AlbertaCo-Authors
- DateAugust 18, 2025The O-antigen moiety of lipopolysaccharide is important for the function and virulence of many bacteria and has been recognized as a key target for protective immunity against several pathogens…
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Co-Authors
- DateAugust 21, 2025Force fields (FF) have been developed and studied for canonical biomolecules and their derivatives as well as for a selection of small organic molecules to provide accurate modelling of molecular interactions for computational chemistry and biology…
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Co-Authors
Univ. of Maryland, Pharmacy - DateAugust 19, 2025Hypoxia, or decreased O2 availability, is common in cancer due to uncontrolled cell proliferation, immune cell recruitment, and abnormal blood vessel formation. In response, cancer cells activate hypoxia-inducible factors (HIFs), crucial for their survival in hypoxic condition…
- DateAugust 19, 2025Pseudomonas aeruginosa is a gram-negative, opportunistic pathogen that primarily infects immunocompromised patients in the hospital. P. aeruginosa has been known to colonize a number of different areas of the body, leading to burn wound, urinary tract, lung, and blood based infections. P…
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Co-Authors
Univ. of Maryland, Pharmacy - DateAugust 19, 2025Accurate predictions of microscopic structural and macroscopic experimental properties using MD simulations relies on the accuracy of the underlying force field (FF)…
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Co-Authors
Univ. of Maryland, Pharmacy
