Jonah Vilseck
Appearances
- DateAugust 25, 2022With the ability to probe structural and thermodynamic effects of a change or mutation to a chemical system, alchemical free energy calculations have been shown to be powerful tools for guiding small molecule rational design in drug discovery…
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Speakers
- Over the past couple of years, we have been active in developing Gibbs Sampler-based λ-Dynamics (GSλD) free energy methods…
Presenter
Speakers
- Over the past couple of years, we have been active in developing Gibbs Sampler-based λ-Dynamics (GSλD) free energy methods…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Associate Professor, Western University of Health SciencesTemple UniversityUniversity of WashingtonUniversity of MichiganUniversity of MichiganResearch Software Engineer, Newcastle UniversityPostdoctoral Research Scholar, Michigan State UniversityMichigan State UniversityPhD studentUniversity of Maryland - : [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 MemphisApplication 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 - Over the past couple of years, we have been active in developing Gibbs Sampler-based λ-Dynamics (GSλD) free energy methods…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Associate Professor, Western University of Health SciencesTemple UniversityUniversity of WashingtonUniversity of MichiganUniversity of MichiganResearch Software Engineer, Newcastle UniversityPostdoctoral Research Scholar, Michigan State UniversityMichigan State UniversityPhD studentUniversity of Maryland - : [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 MemphisApplication 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 30, 2023Over the past couple of years, we have been active in developing Gibbs Sampler-based λ-Dynamics (GSλD) free energy methods…
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Speakers
- DateMarch 28, 2023Insulin _Wakayama _is a clinically observed insulin variant where the conserved A3Val is replaced with a Leu and has 140-500-fold worse binding to the insulin receptor (IR) relative to native insulin. This severe impact on binding from such a subtle modification has puzzled researchers for decades…
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- DateMarch 28, 2023Computational methods in structure-based drug design have been fruitful tools for accelerating lead compound identification via virtual screening. These are especially helpful in the preclinical discovery stage of drug lead optimization…
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- DateMarch 19, 2024Alchemical free energy (AFE) methods have become popular tools for studying the thermodynamic and structural properties of small molecule–protein and protein–protein interactions…
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- DateMarch 18, 2024Insulin _Wakayama_, a clinically observed insulin variant where the conserved Valine at the third residue on insulin’s A chain (ValA3) is replaced with a Leucine (Leu), displays a 140-to-500-fold worse binding to the insulin receptor (IR) compared to native insulin…
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- DateMarch 19, 2024Alchemical free energy calculations have become an essential tool in structure-based drug design, and the computation of _relative_ binding free energies is often of special importance…
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- DateMarch 21, 2024Computational tools are used to accelerate the identification of lead compounds in a drug discovery virtual screen and are now more heavily utilized in structure-based drug design and lead optimization…
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- DateAugust 19, 2024Transcription factors (TFs) are essential in regulating cellular processes, making the prediction of their binding sites and the impact of mutations on these sites critical for advancing our understanding of gene expression mechanisms…
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- DateMarch 26, 2025RNA modifications have central roles in biology and pathology and change how RNA binding proteins (RBPs) interact with RNAs…
Implementing ligand overlay as an alternative topology model for λ-Dynamics free energy calculations
DateMarch 26, 2025Alchemical free energy (AFE) calculations are a powerful computational tool increasingly utilized in structure-based drug design and lead optimization because they can be used to predict binding affinity changes in protein-ligand complexes…Presenter
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- DateMarch 25, 2025This presentation will discuss a new alchemical free energy method called λ-Dynamics with Bias-Updated Gibbs Sampling (LaDyBUGS)…
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