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Author Details

Charles L Brooks
University of Michigan ann arbor
1974
395
82
Andrej Sali (CM4AI)
PMIDPaper TitleJournal TitlePublished Year
36906820QSAR via multisite λ-dynamics in the orphaned TSSK1B kinase.Protein Sci2023
37939386FASTDock: A Pipeline for Allosteric Drug Discovery.J Chem Inf Model2023
37284689TMPRSS2 Inhibitor Discovery Facilitated through an <i>In Silico</i> and Biochemical Screening Platform.ACS Med Chem Lett2023
36906820QSAR via multisite λ-dynamics in the orphaned TSSK1B kinase.Protein Sci2023
37267404pyCHARMM: Embedding CHARMM Functionality in a Python Framework.J Chem Theory Comput2023
37014851Deciphering the evolution of flavin-dependent monooxygenase stereoselectivity using ancestral sequence reconstruction.Proc Natl Acad Sci U S A2023
37939386FASTDock: A Pipeline for Allosteric Drug Discovery.J Chem Inf Model2023
37284689TMPRSS2 Inhibitor Discovery Facilitated through an <i>In Silico</i> and Biochemical Screening Platform.ACS Med Chem Lett2023
37014851Deciphering the evolution of flavin-dependent monooxygenase stereoselectivity using ancestral sequence reconstruction.Proc Natl Acad Sci U S A2023
37267404pyCHARMM: Embedding CHARMM Functionality in a Python Framework.J Chem Theory Comput2023
35258972Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4.J Chem Inf Model2022
36174129Free Gangliosides Can Alter Amyloid-β Aggregation.J Phys Chem Lett2022
35452454Allostery in the dynamic coactivator domain KIX occurs through minor conformational micro-states.PLoS Comput Biol2022
35984589Covalent docking in CDOCKER.J Comput Aided Mol Des2022
35258972Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4.J Chem Inf Model2022
35255214Addressing Intersite Coupling Unlocks Large Combinatorial Chemical Spaces for Alchemical Free Energy Methods.J Chem Theory Comput2022
35286093Optimizing Multisite λ-Dynamics Throughput with Charge Renormalization.J Chem Inf Model2022
35452454Allostery in the dynamic coactivator domain KIX occurs through minor conformational micro-states.PLoS Comput Biol2022
36174129Free Gangliosides Can Alter Amyloid-β Aggregation.J Phys Chem Lett2022
35984589Covalent docking in CDOCKER.J Comput Aided Mol Des2022
35255214Addressing Intersite Coupling Unlocks Large Combinatorial Chemical Spaces for Alchemical Free Energy Methods.J Chem Theory Comput2022
35286093Optimizing Multisite λ-Dynamics Throughput with Charge Renormalization.J Chem Inf Model2022
33313778VIPERdb v3.0: a structure-based data analytics platform for viral capsids.Nucleic Acids Res2021
34055457Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis.ACS Catal2021
33791707TMPRSS2 inhibitor discovery facilitated through an <i>in silico</i> and biochemical screening platform.bioRxiv2021
33844328A strategy for proline and glycine mutations to proteins with alchemical free energy calculations.J Comput Chem2021
34101448Generalizing the Discrete Gibbs Sampler-Based λ-Dynamics Approach for Multisite Sampling of Many Ligands.J Chem Theory Comput2021
33722022Classical molecular dynamics.J Chem Phys2021
34137598Norstictic Acid Is a Selective Allosteric Transcriptional Regulator.J Am Chem Soc2021
33313778VIPERdb v3.0: a structure-based data analytics platform for viral capsids.Nucleic Acids Res2021
34709046BLaDE: A Basic Lambda Dynamics Engine for GPU-Accelerated Molecular Dynamics Free Energy Calculations.J Chem Theory Comput2021
34704754Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy.J Chem Inf Model2021
33791707TMPRSS2 inhibitor discovery facilitated through an <i>in silico</i> and biochemical screening platform.bioRxiv2021
33844328A strategy for proline and glycine mutations to proteins with alchemical free energy calculations.J Comput Chem2021
33722022Classical molecular dynamics.J Chem Phys2021
34709046BLaDE: A Basic Lambda Dynamics Engine for GPU-Accelerated Molecular Dynamics Free Energy Calculations.J Chem Theory Comput2021
34704754Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy.J Chem Inf Model2021
34101448Generalizing the Discrete Gibbs Sampler-Based λ-Dynamics Approach for Multisite Sampling of Many Ligands.J Chem Theory Comput2021
34055457Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis.ACS Catal2021
34137598Norstictic Acid Is a Selective Allosteric Transcriptional Regulator.J Am Chem Soc2021
32374996Accelerated CDOCKER with GPUs, Parallel Simulated Annealing, and Fast Fourier Transforms.J Chem Theory Comput2020
32374996Accelerated CDOCKER with GPUs, Parallel Simulated Annealing, and Fast Fourier Transforms.J Chem Theory Comput2020
32015120M2 amphipathic helices facilitate pH-dependent conformational transition in influenza A virus.Proc Natl Acad Sci U S A2020
31940206Electrostatic Forces Control the Negative Allosteric Regulation in a Disordered Protein Switch.J Phys Chem Lett2020
31875339Accelerating the Generalized Born with Molecular Volume and Solvent Accessible Surface Area Implicit Solvent Model Using Graphics Processing Units.J Comput Chem2020
32628482Exploring pH Dependent Host/Guest Binding Affinities.J Phys Chem B2020
31875339Accelerating the Generalized Born with Molecular Volume and Solvent Accessible Surface Area Implicit Solvent Model Using Graphics Processing Units.J Comput Chem2020
32015120M2 amphipathic helices facilitate pH-dependent conformational transition in influenza A virus.Proc Natl Acad Sci U S A2020
31940206Electrostatic Forces Control the Negative Allosteric Regulation in a Disordered Protein Switch.J Phys Chem Lett2020
32628482Exploring pH Dependent Host/Guest Binding Affinities.J Phys Chem B2020
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Collaborators

Michael Feig
Michigan State University
Co-authored papers 16
Xinqiang Ding
Massachusetts Institute of Technology
Co-authored papers 7
Troy Wymore
Co-authored papers 6
Michael Vieth
Institute of Pathology, Friedrich-Alexander-University Erlangen-Nuremberg
Co-authored papers 6
Georgios Skiniotis
Stanford University School of Medicine
Co-authored papers 5
Martin Karplus
Harvard University
Co-authored papers 5
David A Case
Rutgers University
Co-authored papers 3
Gabriel C Lander
The Scripps Research Institute
Co-authored papers 3
James Andrew McCammon
Co-authored papers 3
Vladimir N Uversky
Morsani College of Medicine, University of South Florida
Co-authored papers 3
Floyd E Romesberg
Co-authored papers 2
Qingping Xu
Argonne National Laboratory
Co-authored papers 2
Joachim Frank
Columbia University
Co-authored papers 2
James A Wells
Department of Pharmaceutical Chemistry, University of California San Francisco
Co-authored papers 2
Henry van den Bedem
University of California San Francisco
Co-authored papers 2
Raymond C Stevens
iHuman Institute, ShanghaiTech University
Co-authored papers 2
Andras Fiser
Albert Einstein College of Medicine
Co-authored papers 1
Willy Wriggers
Old Dominion University
Co-authored papers 1
Nenad Ban
Institute of Molecular Biology and Biophysics, ETH Zurich
Co-authored papers 1
Abhinav Kumar
University of Lucknow
Co-authored papers 1
John Moult
Institute for Bioscience and Biotechnology Research
Co-authored papers 1
Gang Ren
Co-authored papers 1
Eugene I Shakhnovich
Harvard University
Co-authored papers 1
Alexander J Ropelewski
Carnegie Mellon University
Co-authored papers 1
Harold A Scheraga
Co-authored papers 1
Hugh B Nicholas
Co-authored papers 1
Brian Y Chen
Co-authored papers 1
Mikel Valle
Center for Cooperative Research in Biosciences (CIC bioGUNE)
Co-authored papers 1
Aaron R Dinner
James Franck Institute, Institute for Biophysical Dynamics, University of Chicago
Co-authored papers 1
Emad Tajkhorshid
University of Illinois at Urbana-Champaign
Co-authored papers 1
Release 1.2