Samuel Koby
Appearances
- Accurate estimation of protein-ligand binding free energy (ABFE) is of primary importance for computer-aided drug design. Molecular dynamics (MD) based alchemical free energy simulation methods such as thermodynamic integration (TI) allow for rigorous ABFE calculation…
Presenters
PhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversitySpeakers
- Accurate estimation of protein-ligand binding free energy (ABFE) is of primary importance for computer-aided drug design. Molecular dynamics (MD) based alchemical free energy simulation methods such as thermodynamic integration (TI) allow for rigorous ABFE calculation…
Speakers
PhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversityCarnegie Mellon University - : [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 - : [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 - Accurate estimation of protein-ligand binding free energy (ABFE) is of primary importance for computer-aided drug design. Molecular dynamics (MD) based alchemical free energy simulation methods such as thermodynamic integration (TI) allow for rigorous ABFE calculation…
Speakers
PhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversityCarnegie Mellon University - : [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 - : [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 28, 2023Accurate estimation of protein-ligand binding free energy (ABFE) is of primary importance for computer-aided drug design. Molecular dynamics (MD) based alchemical free energy simulation methods such as thermodynamic integration (TI) allow for rigorous ABFE calculation…
Presenters
PhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversitySpeakers
- DateMarch 28, 2023Quantitative estimation of the protein-ligand absolute binding free energy (ABFE) _in silico_ is a promising strategy to improve the efficiency of drug design…
Presenters
PhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversitySpeakers
- DateAugust 15, 2023The Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge is focused on identifying small molecule inhibitors of protein targets…
Presenters
PhD Student, Carnegie Mellon UniversityPhD student, Carnegie Mellon UniversitySpeakers
University of British ColumbiaCarnegie Mellon University - DateAugust 15, 2023The Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge #1 is focused on the identification and optimization of novel small molecule inhibitors of the Leucine-Rich Repeat Kinase 2 (LRRK2) WD-40 Repeat (WDR) domain…
Presenters
PhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversitySpeakers
University of British ColumbiaCarnegie Mellon University - DateAugust 20, 2024The recent ‘Big Bang’ of the Chemical Universe resulted in the explosion of vendor libraries into- and beyond billion ‘made on demand’ molecules. Because of that, a variety of methods of deep learning (DL) found broadest use in drug discovery workflows…
Presenter
University of British ColumbiaSpeakers
PhD student, Carnegie Mellon University - DateAugust 21, 2024α-ketoglutarate-dependent non-heme iron enzymes have recently drawn significant attention for biocatalysis applications due to their catalytic flexibility and high efficiency…
Presenter
- DateAugust 19, 2025The integration of computational methods into drug discovery pipelines has accelerated in recent years, with binding free energy (BFE) simulations emerging as powerful molecular dynamics-based approaches…
Presenter
Co-Authors
PhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversityCarnegie Mellon University - DateAugust 18, 2025Computational drug discovery methods are becoming increasingly prevalent in the drug discovery pipeline…
Presenter
Co-Authors
PhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversityCarnegie Mellon University
