Junmei Wang
Appearances
DateApril 16, 2021Department of Pharmaceutical Sciences, School of Pharmacy, University of PittsburghPresenter
Speaker
DateApril 15, 2021Electrostatic interactions are of fundamental importance for the structures and functions of biomolecules. Their accurate modeling is crucial in the design and development of physical models in computational studies of biomolecules…Presenter
University of California IrvineSpeakers
DateAugust 22, 2021Electrostatic interactions are of fundamental importance for the structures and functions of biomolecules. Their accurate modeling is crucial in the design and development of physical models in computational studies of biomolecules…Presenter
University of California IrvineSpeakers
- DateAugust 24, 2021Structure-based virtual screenings (SBVSs) play an important role in drug discovery projects. However, it is still a challenge to accurately predict the binding affinity of an arbitrary molecule binds to a drug target and prioritize top ligands from a SBVS…
Presenter
University of Pittsburgh - DateMarch 21, 2022In this study, we applied advanced deep learning technology to create a deep convolutional generative adversarial network (DCGAN) named DRUGAN for the _de novo_ design of druglike molecules with properties similar to known drugs…
Presenter
University of PittsburghSpeakers
Faculty Research Instructor, University of Pittsburgh - DateMarch 22, 2022Electrostatic interactions are of fundamental importance for the structures and functions of biomolecules. Their accurate modeling is crucial in the design and development of physical models in computational studies of biomolecules…
Presenter
University of California IrvineSpeakers
- DateMarch 24, 2022Molecular dynamics (MD) simulations play a vital role in amyloid aggregation study that is crucial to the therapeutic agent development for Alzheimer’s Disease. The accuracy of MD simulation results strongly depends on the force field (FF) employed…
Presenter
Faculty Research Instructor, University of PittsburghSpeakers
DateMarch 22, 2022Structure-based virtual screenings (SBVSs) play an important role in drug discovery projects. However, it is still a challenge to accurately predict the binding affinity of an arbitrary molecule binding to a drug target and prioritize top ligands from a SBVS…Presenter
University of Pittsburgh- COVID-19 has brought a great challenge to our health and global economics, and the coronavirus still evolves and many variants continue to emerge…
Presenter
Development and testing of end-point solvation free energy models for binding free energy prediction
Molecular mechanics Poisson−Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are two widely developed end-point methods to predict the free energy of protein-ligand binding, due to their ability to achieve a good compromise between computational cost…Presenter
Speakers
- Modern machine learning technologies has highly increased the scale of computer-aided drug design in drug discovery…
Presenter
University of Pittsburgh - mRNA vaccine has become a major weapon against the COVID-19 pandemic. Owing to its excellent features, especially the participation of protein translation without entering into the nucleus thus avoiding gene integration, mRNA vaccines have become an emerging hot research area…
Presenter
Speaker
- In a complete amyloid aggregation, monomeric peptides/proteins first form soluble oligomers, following by the formation of large pre-fibrillar and mature fibrillar structures. Both amyloid oligomers and fibrils were found to be toxic to human neural cells…
Presenter
Speakers
- Drug resistance on antibiotics is one of the most critical problems threatening global public health. The large conductance mechanosensitive channel (MscL) is a membrane protein functioning as a valve, which is found to be widely distributed in many pathogenic bacteria…
Presenter
Speakers
- mRNA vaccine has become a major weapon against the COVID-19 pandemic. Owing to its excellent features, especially the participation of protein translation without entering into the nucleus thus avoiding gene integration, mRNA vaccines have become an emerging hot research area…
Speakers
- : [BIOL] Division of Biological Chemistry
Speakers
University of FloridaNC State UniversityComputational Scientist, Pacific Nortwest National LaboratoryFranklin John, Associate ProfessorDesign and synthesis of ultrasensitive SERS imaging probes in biologically Raman silent region, Department of Chemistry, Sacred Heart College,Kochi,India - mRNA vaccine has become a major weapon against the COVID-19 pandemic. Owing to its excellent features, especially the participation of protein translation without entering into the nucleus thus avoiding gene integration, mRNA vaccines have become an emerging hot research area…
Speakers
- : [BIOL] Division of Biological Chemistry
Speakers
University of FloridaNC State UniversityComputational Scientist, Pacific Nortwest National LaboratoryFranklin John, Associate ProfessorDesign and synthesis of ultrasensitive SERS imaging probes in biologically Raman silent region, Department of Chemistry, Sacred Heart College,Kochi,India - mRNA vaccine has become a major weapon against the COVID-19 pandemic. Owing to its excellent features, especially the participation of protein translation without entering into the nucleus thus avoiding gene integration, mRNA vaccines have become an emerging hot research area…
Speakers
- : [BIOL] Division of Biological Chemistry
Speakers
University of FloridaNC State UniversityComputational Scientist, Pacific Nortwest National LaboratoryFranklin John, Associate ProfessorDesign and synthesis of ultrasensitive SERS imaging probes in biologically Raman silent region, Department of Chemistry, Sacred Heart College,Kochi,India - In a complete amyloid aggregation, monomeric peptides/proteins first form soluble oligomers, following by the formation of large pre-fibrillar and mature fibrillar structures. Both amyloid oligomers and fibrils were found to be toxic to human neural cells…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Schrodinger, IncUniversity of PrimorskaNational Taiwan UniversityGraduate Student, Mississippi State UniversityUniversity of PittsburghPostdoc, Morgan State UniversityNational Institute of Chemistry - Drug resistance on antibiotics is one of the most critical problems threatening global public health. The large conductance mechanosensitive channel (MscL) is a membrane protein functioning as a valve, which is found to be widely distributed in many pathogenic bacteria…
Speakers
- : [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 - COVID-19 has brought a great challenge to our health and global economics, and the coronavirus still evolves and many variants continue to emerge…
- : [COMP] Division of Computers in Chemistry
Speakers
Schrodinger, IncNational Taiwan UniversityNCATS-NIHDirector, Early Translation Branch, NCATSSenior Scientist, AtomwiseCorteva AgriscienceStaff Scientist, National Institutes of HealthProgram Head of Chemistry, National Center for Biotechnology Information Development and testing of end-point solvation free energy models for binding free energy prediction
Molecular mechanics Poisson−Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are two widely developed end-point methods to predict the free energy of protein-ligand binding, due to their ability to achieve a good compromise between computational cost…Speakers
- : [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 - Modern machine learning technologies has highly increased the scale of computer-aided drug design in drug discovery…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Michigan State UniversityUniversity of PittsburghApplication Scientist, Iktos IncResearch Staff, Oak Ridge National LaboratoryComputational Scientist, Pacific Nortwest National LaboratoryJacob D. Durrant, PhDAssociate Professor, University of Pittsburgh - : [COMP] Division of Computers in Chemistry
Speakers
University of South FloridaAssociate Professor, Messiah CollegeIndiana Univ Purdue Univ IndianapolisUniversity of KentuckyAssociate 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 JerseyResearch 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 MinnesotaMassachusetts Institute of TechnologyThe University of Texas at DallasWayne State UniversityCatalytic principles from natural enzymes for design of synthetic catalystsUniversity 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 - mRNA vaccine has become a major weapon against the COVID-19 pandemic. Owing to its excellent features, especially the participation of protein translation without entering into the nucleus thus avoiding gene integration, mRNA vaccines have become an emerging hot research area…
Speakers
- : [BIOL] Division of Biological Chemistry
Speakers
University of FloridaNC State UniversityComputational Scientist, Pacific Nortwest National LaboratoryFranklin John, Associate ProfessorDesign and synthesis of ultrasensitive SERS imaging probes in biologically Raman silent region, Department of Chemistry, Sacred Heart College,Kochi,India - In a complete amyloid aggregation, monomeric peptides/proteins first form soluble oligomers, following by the formation of large pre-fibrillar and mature fibrillar structures. Both amyloid oligomers and fibrils were found to be toxic to human neural cells…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Schrodinger, IncUniversity of PrimorskaNational Taiwan UniversityGraduate Student, Mississippi State UniversityUniversity of PittsburghPostdoc, Morgan State UniversityNational Institute of Chemistry - Drug resistance on antibiotics is one of the most critical problems threatening global public health. The large conductance mechanosensitive channel (MscL) is a membrane protein functioning as a valve, which is found to be widely distributed in many pathogenic bacteria…
Speakers
- : [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 - COVID-19 has brought a great challenge to our health and global economics, and the coronavirus still evolves and many variants continue to emerge…
- : [COMP] Division of Computers in Chemistry
Speakers
Schrodinger, IncNational Taiwan UniversityNCATS-NIHDirector, Early Translation Branch, NCATSSenior Scientist, AtomwiseCorteva AgriscienceStaff Scientist, National Institutes of HealthProgram Head of Chemistry, National Center for Biotechnology Information Development and testing of end-point solvation free energy models for binding free energy prediction
Molecular mechanics Poisson−Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are two widely developed end-point methods to predict the free energy of protein-ligand binding, due to their ability to achieve a good compromise between computational cost…Speakers
- : [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 - Modern machine learning technologies has highly increased the scale of computer-aided drug design in drug discovery…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Michigan State UniversityUniversity of PittsburghApplication Scientist, Iktos IncResearch Staff, Oak Ridge National LaboratoryComputational Scientist, Pacific Nortwest National LaboratoryJacob D. Durrant, PhDAssociate Professor, University of Pittsburgh - : [COMP] Division of Computers in Chemistry
Speakers
University of South FloridaAssociate Professor, Messiah CollegeIndiana Univ Purdue Univ IndianapolisUniversity of KentuckyAssociate 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 JerseyResearch 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 MinnesotaMassachusetts Institute of TechnologyThe University of Texas at DallasWayne State UniversityCatalytic principles from natural enzymes for design of synthetic catalystsUniversity 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 28, 2023mRNA vaccine has become a major weapon against the COVID-19 pandemic. Owing to its excellent features, especially the participation of protein translation without entering into the nucleus thus avoiding gene integration, mRNA vaccines have become an emerging hot research area…
Presenter
Speaker
- DateMarch 27, 2023In a complete amyloid aggregation, monomeric peptides/proteins first form soluble oligomers, following by the formation of large pre-fibrillar and mature fibrillar structures. Both amyloid oligomers and fibrils were found to be toxic to human neural cells…
Presenter
Speakers
- DateMarch 28, 2023Drug resistance on antibiotics is one of the most critical problems threatening global public health. The large conductance mechanosensitive channel (MscL) is a membrane protein functioning as a valve, which is found to be widely distributed in many pathogenic bacteria…
Presenter
Speakers
- DateMarch 30, 2023COVID-19 has brought a great challenge to our health and global economics, and the coronavirus still evolves and many variants continue to emerge…
Presenter
Development and testing of end-point solvation free energy models for binding free energy prediction
DateMarch 26, 2023Molecular mechanics Poisson−Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are two widely developed end-point methods to predict the free energy of protein-ligand binding, due to their ability to achieve a good compromise between computational cost…Presenter
Speakers
- DateMarch 29, 2023Modern machine learning technologies has highly increased the scale of computer-aided drug design in drug discovery…
Presenter
University of Pittsburgh - DateMarch 28, 2023Machine learning is being increasingly utilized in different research fields for its capability to gather vast quantities of data and then generate a series of prediction models for new input…
Presenter
DateMarch 28, 2023COVID-19 poses a challenge to public health with high transmissibility and virulent ever-changing attributes…Presenter
Speakers
- DateAugust 15, 2023Density and refractive index (nD) are two important properties related to van der Waals energy of a molecule…
Presenter
Speaker
- DateMarch 18, 2024The double exponential (DE) potential is proposed to describe van der Waals (VDW) interaction. Its flexibility in functional shape and no singularity at zero distance make it advantages in molecular simulation…
Presenter
- DateMarch 19, 2024We systematically studied the energy distribution of bioactive conformations of small molecular ligands in their conformational ensembles using ANI-2X, a machine learning potential, in conjunction with one of our recently developed geometry optimization algorithms, known as conjugate gradient with…
Presenter
- DateMarch 17, 2024With the successful development of GAFF/GAFF2, we moved to the development of the third generation of the General AMBER force field – GAFF3…
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- DateMarch 17, 2024The Poisson-Boltzmann Surface Area (PBSA) model was extensively used to predict solvation free energy (SFE) and protein-ligand binding free energies, as well as to study protein folding…
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Speaker
- DateMarch 20, 2024Machine learning technologies has highly increased the scale of computer-aided drug design in drug discovery…
Presenter
University of Pittsburgh - DateMarch 18, 2024Physiologically based pharmacokinetic (PBPK) modeling is a valuable computational tool that characterizes the pharmacokinetics (PK) and/or toxicokinetics (TK) profiles…
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Speakers
- DateMarch 19, 2024Drug metabolism process plays an important role to describe drug biotransformation in human body…
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- DateMarch 19, 2024The interactions between ligands and macromolecules such as proteins or nucleic acids, hold significance across a wide spectrum of cellular and biological processes…
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Speakers
- DateAugust 21, 2024The accurate representation of the nonlinear polarization energy, -αE2/2, within polarizable force fields mandates a comprehensive depiction of all electrostatic fields, accounting for contributions from both short-range and long-range interactions…
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University of CaliforniaSpeakers
University of California IrvineUniv of California - DateAugust 19, 2024With the successful development of GAFF/GAFF2, we moved to the development of the third generation of the General AMBER force field – GAFF3…
Presenter
Speakers
University of Pittsburgh
