Solmaz Azimi
Appearances
- DateAugust 23, 2021We have developed a statistical mechanics theory and an analytical model of alchemical molecular binding that describe the progression of the probability distributions of the perturbation energy along the thermodynamic pathway connecting, in an alchemical sense, the bound and unbound states of a mo…
Presenter
Brooklyn CollegeSpeakers
- DateAugust 25, 2022Molecular dynamics-based relative alchemical binding free energy computations are one of the work-horses of modern structure-based drug design campaigns in academic and industrial settings…
Presenter
Brooklyn CollegeSpeakers
- While conformational landscapes of biological macromolecules are often represented along physical variables, some key processes, such as solvation and molecular recognition, are best represented in terms of non-physical thermodynamic pathways…
Presenter
Brooklyn CollegeSpeakers
- While conformational landscapes of biological macromolecules are often represented along physical variables, some key processes, such as solvation and molecular recognition, are best represented in terms of non-physical thermodynamic pathways…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Purdue UnivRutgers UniversityBrooklyn CollegeUniv of MissouriPost-Doc, university of kansasAssociate Professor, University of Kansas - While conformational landscapes of biological macromolecules are often represented along physical variables, some key processes, such as solvation and molecular recognition, are best represented in terms of non-physical thermodynamic pathways…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Purdue UnivRutgers UniversityBrooklyn CollegeUniv of MissouriPost-Doc, university of kansasAssociate Professor, University of Kansas - : [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 - While conformational landscapes of biological macromolecules are often represented along physical variables, some key processes, such as solvation and molecular recognition, are best represented in terms of non-physical thermodynamic pathways…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Purdue UnivRutgers UniversityBrooklyn CollegeUniv of MissouriPost-Doc, university of kansasAssociate Professor, University of Kansas - : [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 27, 2023While conformational landscapes of biological macromolecules are often represented along physical variables, some key processes, such as solvation and molecular recognition, are best represented in terms of non-physical thermodynamic pathways…
Presenter
Brooklyn CollegeSpeakers
- DateMarch 28, 2023Alchemical transformations can produce manifestations of molecular systems that may otherwise not be physically observable…
Presenter
Speaker
Brooklyn College - DateAugust 14, 2023Free energy models can represent the strength of association between protein receptors and small molecules with sufficient accuracy to be useful in structure-based drug discovery programs. However, substantial barriers to entry still exist, especially in academic settings…
Presenter
Brooklyn College - DateAugust 15, 2023Alchemical binding free energy calculations produce molecular statistical signatures that offer physical insight into the molecular recognition process…
Presenter
Speaker
Brooklyn College - DateMarch 19, 2024Double decoupling (DDM) is an established method for calculating the binding free energy between a ligand and a receptor in explicit solvent. A DDM calculation consists of first, transferring the ligand to vacuum, and then, transferring the ligand to the binding site of the receptor in solution…
Presenter
Speaker
Brooklyn College - DateAugust 20, 2024Designing selective inhibitors is an essential endeavor in the computer-aided drug discovery enterprise to minimize off-target effects and to address resistance mutations in the target of interest…
Presenter
Speaker
Brooklyn College
