David L Mobley (David Mobley)

ResearcherID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 88

Top Venues

Journal of chemical theory and computation

Journal of computer-aided molecular design

Journal of chemical information and modeling

The journal of physical chemistry. B

University of California Irvine

University of California Davis (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of California Irvine Jul 01 2018

United States

Professor :: Pharmaceutical Sciences and Chemistry

University of California Irvine Jul 01 2014 - Jun 30 2018

United States

Associate Professor :: Pharmaceutical Sciences and Chemistry

University of California Irvine Jul 01 2012 - Jul 01 2014

United States

Assistant Professor :: Pharmaceutical Sciences

University of New Orleans

United States

Assistant Professor :: Chemistry

University of California San Francisco Jul 01 2004

United States

Postdoctoral Researcher :: Pharmaceutical Chemistry

Education History

University of California Davis

United States

PHD :: Physics

University of California Davis

United States

MSC :: Physics

University of California Davis

United States

BSC :: Physics

Publications

Pavan Kumar Behara, Hyesu Jang, Joshua T Horton, Trevor Gokey, David L Dotson, Simon Boothroyd, Christopher I Bayly, Daniel J Cole, Lee-Ping Wang, David L Mobley
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields. The journal of physical chemistry. B (2024)
Hannah M Baumann, David L Mobley
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system. Journal of computational chemistry 45 (23) (2024)
Lily Wang, Pavan Kumar Behara, Matthew W Thompson, Trevor Gokey, Yuanqing Wang, Jeffrey R Wagner, Daniel J Cole, Michael K Gilson, Michael R Shirts, David L Mobley
The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling. The journal of physical chemistry. B 128 (29) (2024)
Liangyue Wang, Michael Schauperl, David L Mobley, Christopher Bayly, Michael K Gilson
A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics. Journal of chemical theory and computation 20 (3) (2024)
Martin Amezcua, Jeffry Setiadi, David L Mobley
The SAMPL9 host-guest blind challenge: an overview of binding free energy predictive accuracy. Physical chemistry chemical physics : PCCP 26 (12) (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Martin Amezcua, Jeffry Setiadi, David L Mobley
The SAMPL9 host-guest blind challenge: an overview of binding free energy predictive accuracy. Physical chemistry chemical physics : PCCP 26 (12) (2024)
Liangyue Wang, Michael Schauperl, David L Mobley, Christopher Bayly, Michael K Gilson
A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics. Journal of chemical theory and computation 20 (3) (2024)
Martin Amezcua, Jeffry Setiadi, David L Mobley
The SAMPL9 host-guest blind challenge: an overview of binding free energy predictive accuracy. Physical chemistry chemical physics : PCCP (2024)
Patrick R Fitzgerald, Anjali Dixit, Chris Zhang, David L Mobley, Brian M Paegel
Building Block-Centric Approach to DNA-Encoded Library Design. Journal of chemical information and modeling 64 (12) (2024)
David F Hahn, Vytautas Gapsys, Bert L de Groot, David L Mobley, Gary John Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. Journal of chemical information and modeling 64 (13) (2024)
Hannah M Baumann, David L Mobley
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system. Journal of computational chemistry (2024)
Lily Wang, Pavan Kumar Behara, Matthew W Thompson, Trevor Gokey, Yuanqing Wang, Jeffrey R Wagner, Daniel J Cole, Michael K Gilson, Michael R Shirts, David L Mobley
The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling. The journal of physical chemistry. B (2024)
Hannah M Baumann, David L Mobley
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system. Journal of computational chemistry 45 (23) (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Patrick R Fitzgerald, Anjali Dixit, Chris Zhang, David L Mobley, Brian M Paegel
Building Block-Centric Approach to DNA-Encoded Library Design. Journal of chemical information and modeling (2024)
Lily Wang, Pavan Kumar Behara, Matthew W Thompson, Trevor Gokey, Yuanqing Wang, Jeffrey R Wagner, Daniel J Cole, Michael K Gilson, Michael R Shirts, David L Mobley
The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling. The journal of physical chemistry. B 128 (29) (2024)
Pavan Kumar Behara, Hyesu Jang, Joshua T Horton, Trevor Gokey, David L Dotson, Simon Boothroyd, Christopher I Bayly, Daniel J Cole, Lee-Ping Wang, David L Mobley
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields. The journal of physical chemistry. B 128 (32) (2024)
Pavan Kumar Behara, Hyesu Jang, Joshua T Horton, Trevor Gokey, David L Dotson, Simon Boothroyd, Christopher I Bayly, Daniel J Cole, Lee-Ping Wang, David L Mobley
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields. The journal of physical chemistry. B 128 (32) (2024)
Hannah M Baumann, David L Mobley
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system. Journal of computational chemistry 45 (23) (2024)
Patrick R Fitzgerald, Anjali Dixit, Chris Zhang, David L Mobley, Brian M Paegel
Building Block-Centric Approach to DNA-Encoded Library Design. Journal of chemical information and modeling 64 (12) (2024)
David F Hahn, Vytautas Gapsys, Bert L de Groot, David L Mobley, Gary John Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. Journal of chemical information and modeling 64 (13) (2024)
Liangyue Wang, Michael Schauperl, David L Mobley, Christopher Bayly, Michael K Gilson
A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics. Journal of chemical theory and computation 20 (3) (2024)
Pavan Kumar Behara, Hyesu Jang, Joshua T Horton, Trevor Gokey, David L Dotson, Simon Boothroyd, Christopher I Bayly, Daniel J Cole, Lee-Ping Wang, David L Mobley
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields. The journal of physical chemistry. B 128 (32) (2024)
Patrick R Fitzgerald, Anjali Dixit, Chris Zhang, David L Mobley, Brian M Paegel
Building Block-Centric Approach to DNA-Encoded Library Design. Journal of chemical information and modeling 64 (12) (2024)
Lily Wang, Pavan Kumar Behara, Matthew W Thompson, Trevor Gokey, Yuanqing Wang, Jeffrey R Wagner, Daniel J Cole, Michael K Gilson, Michael R Shirts, David L Mobley
The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling. The journal of physical chemistry. B 128 (29) (2024)
Liangyue Wang, Michael Schauperl, David L Mobley, Christopher Bayly, Michael K Gilson
A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics. Journal of chemical theory and computation (2024)
Lily Wang, Pavan Kumar Behara, Matthew W Thompson, Trevor Gokey, Yuanqing Wang, Jeffrey R Wagner, Daniel J Cole, Michael K Gilson, Michael R Shirts, David L Mobley
The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling. The journal of physical chemistry. B 128 (29) (2024)
Liangyue Wang, Michael Schauperl, David L Mobley, Christopher Bayly, Michael K Gilson
A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics. Journal of chemical theory and computation 20 (3) (2024)
David F Hahn, Vytautas Gapsys, Bert L de Groot, David L Mobley, Gary John Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. Journal of chemical information and modeling 64 (13) (2024)
David F Hahn, Vytautas Gapsys, Bert L de Groot, David L Mobley, Gary John Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. Journal of chemical information and modeling (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Hannah M Baumann, David L Mobley
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system. Journal of computational chemistry 45 (23) (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Oliver J Melling, Marley L Samways, Yunhui Ge, David L Mobley, Jonathan W Essex
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo. Journal of chemical theory and computation 19 (3) (2023)
Mary Pitman, David F Hahn, Gary John Tresadern, David L Mobley
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough. Journal of chemical information and modeling (2023)
Oliver J Melling, Marley L Samways, Yunhui Ge, David L Mobley, Jonathan W Essex
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo. Journal of chemical theory and computation (2023)
Hannah M Baumann, Eric C Dybeck, Christopher L McClendon, Frank C Pickard, Vytautas Gapsys, Laura Pérez-Benito, David F Hahn, Gary John Tresadern, Alan M Mathiowetz, David L Mobley
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach. Journal of chemical theory and computation (2023)
Oliver J Melling, Marley L Samways, Yunhui Ge, David L Mobley, Jonathan W Essex
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo. Journal of chemical theory and computation 19 (3) (2023)
Simon Boothroyd, Pavan Kumar Behara, Owen C Madin, David F Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey R Wagner, Joshua T Horton, David L Dotson, Matthew W Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel J Cole, Michael K Gilson, John D Chodera, Christopher I Bayly, Michael R Shirts, David L Mobley
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field. Journal of chemical theory and computation (2023)
David C Wych, Phillip C Aoto, Lily Vu, Alexander M Wolff, David L Mobley, Brian K Shoichet, Susan S Taylor, Michael E Wall
Molecular-dynamics simulation methods for macromolecular crystallography. Acta crystallographica. Section D, Structural biology 79 (Pt 1) (2023)
Oliver J Melling, Marley L Samways, Yunhui Ge, David L Mobley, Jonathan W Essex
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo. Journal of chemical theory and computation 19 (3) (2023)
David C Wych, Phillip C Aoto, Lily Vu, Alexander M Wolff, David L Mobley, Brian K Shoichet, Susan S Taylor, Michael E Wall
Molecular-dynamics simulation methods for macromolecular crystallography. Acta crystallographica. Section D, Structural biology 79 (Pt 1) (2023)
Chris Zhang, Mary Pitman, Anjali Dixit, Sumudu Leelananda, Henri Palacci, Meghan Lawler, Svetlana Belyanskaya, LaShadric Grady, Joe Franklin, Nicolas Tilmans, David L Mobley
Building Block-Based Binding Predictions for DNA-Encoded Libraries. Journal of chemical information and modeling (2023)
David C Wych, Phillip C Aoto, Lily Vu, Alexander M Wolff, David L Mobley, Brian K Shoichet, Susan S Taylor, Michael E Wall
Molecular-dynamics simulation methods for macromolecular crystallography. Acta crystallographica. Section D, Structural biology 79 (Pt 1) (2023)
Joshua T Horton, Simon Boothroyd, Pavan Kumar Behara, David L Mobley, Daniel J Cole
A transferable double exponential potential for condensed phase simulations of small molecules. Digital discovery 2 (4) (2023)
Harold Grosjean, Mehtap Işık, Anthony Aimon, David L Mobley, John D Chodera, Frank von Delft, Philip Charles Biggin
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction. Journal of computer-aided molecular design 36 (4) (2022)
Yunhui Ge, Hannah M Baumann, David L Mobley
Absolute Binding Free Energy Calculations for Buried Water Molecules. Journal of chemical theory and computation 18 (11) (2022)
Martin Amezcua, Jeffry Setiadi, Yunhui Ge, David L Mobley
An overview of the SAMPL8 host-guest binding challenge. Journal of computer-aided molecular design 36 (10) (2022)
Vytautas Gapsys, David F Hahn, Gary John Tresadern, David L Mobley, Markus Rampp, Bert L de Groot
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design. Journal of chemical information and modeling 62 (5) (2022)
Simon Boothroyd, Lee-Ping Wang, David L Mobley, John D Chodera, Michael R Shirts
Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation. Journal of chemical theory and computation 18 (6) (2022)
David F Hahn, Christopher I Bayly, Hannah E Bruce Macdonald, John D Chodera, Antonia S J S Mey, David L Mobley, Laura Perez Benito, Christina E M Schindler, Gary John Tresadern, Gregory L Warren
Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1]. Living journal of computational molecular science 4 (1) (2022)
Yunhui Ge, David C Wych, Marley L Samways, Michael E Wall, Jonathan W Essex, David L Mobley
Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques. Journal of chemical theory and computation 18 (3) (2022)
Shanshan Y C Bradford, Léa El Khoury, Yunhui Ge, Meghan Osato, David L Mobley, Marcus Fischer
Temperature artifacts in protein structures bias ligand-binding predictions. Chemical science 12 (34) (2021)
Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, M R Gunner, Karol Francisco, Carlo Ballatore, Stefan M Kast, David L Mobley
Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge. Journal of computer-aided molecular design 35 (7) (2021)
Mehtap Işık, Ariën S Rustenburg, Andrea Rizzi, M R Gunner, David L Mobley, John D Chodera
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions. Journal of computer-aided molecular design 35 (2) (2021)
Hannah M Baumann, Vytautas Gapsys, Bert L de Groot, David L Mobley
Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy Calculations. The journal of physical chemistry. B 125 (17) (2021)
Yunhui Ge, David F Hahn, David L Mobley
A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations. Journal of chemical information and modeling 61 (3) (2021)
Martin Amezcua, Léa El Khoury, David L Mobley
SAMPL7 Host-Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations. Journal of computer-aided molecular design 35 (1) (2021)
Yudong Qiu, Daniel G A Smith, Simon Boothroyd, Hyesu Jang, David F Hahn, Jeffrey Wagner, Caitlin C Bannan, Trevor Gokey, Victoria T Lim, Chaya D Stern, Andrea Rizzi, Bryon Tjanaka, Gary John Tresadern, Xavier Lucas, Michael R Shirts, Michael K Gilson, John D Chodera, Christopher I Bayly, David L Mobley, Lee-Ping Wang
Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field. Journal of chemical theory and computation 17 (10) (2021)
Léa El Khoury, David L Mobley, Dongmei Ye, Susan L B Rempe
Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site. International journal of molecular sciences 22 (23) (2021)
Jordan N Ehrman, Victoria T Lim, Caitlin C Bannan, Nam Thi, Daisy Y Kyu, David L Mobley
Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters. Journal of computer-aided molecular design 35 (3) (2021)
Andrea Rizzi, Travis Jensen, David R Slochower, Matteo Aldeghi, Vytautas Gapsys, Dimitris Ntekoumes, Stefano Bosisio, Michail Papadourakis, Niel M Henriksen, Bert L de Groot, Zoe Cournia, Alex Dickson, Julien Michel, Michael K Gilson, Michael R Shirts, David L Mobley, John D Chodera
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations. Journal of computer-aided molecular design 34 (5) (2020)
Mehtap Işık, Teresa Danielle Bergazin, Thomas Fox, Andrea Rizzi, John D Chodera, David L Mobley
Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge. Journal of computer-aided molecular design 34 (4) (2020)
Dhiman Ray, Trevor Gokey, David L Mobley, Ioan Andricioaei
Kinetics and free energy of ligand dissociation using weighted ensemble milestoning. The Journal of chemical physics 153 (15) (2020)
Sukanya Sasmal, Samuel C Gill, Nathan M Lim, David L Mobley
Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo and Molecular Dynamics. Journal of chemical theory and computation 16 (3) (2020)
Nathan M Lim, Meghan Osato, Gregory L Warren, David L Mobley
Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations. Journal of chemical theory and computation 16 (4) (2020)
Samuel C Gill, David L Mobley
Reversibly Sampling Conformations and Binding Modes Using Molecular Darting. Journal of chemical theory and computation 17 (1) (2020)
Teresa Danielle Bergazin, Ido Y Ben Shalom, Nathan M Lim, Sam C Gill, Michael K Gilson, David L Mobley
Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo. Journal of computer-aided molecular design 35 (2) (2020)
Kalistyn H Burley, Bonnie J Cuthbert, Piyali Basu, Jane Newcombe, Ervin M Irimpan, Robert Quechol, Ilona P Foik, David L Mobley, Dany J V Beste, Celia W Goulding
Structural and Molecular Dynamics of Mycobacterium tuberculosis Malic Enzyme, a Potential Anti-TB Drug Target. ACS infectious diseases 7 (1) (2020)
Victoria T Lim, David F Hahn, Gary John Tresadern, Christopher I Bayly, David L Mobley
Benchmark assessment of molecular geometries and energies from small molecule force fields. F1000Research 9 (2020)
Mehtap Işık, Dorothy Levorse, David L Mobley, Timothy Rhodes, John D Chodera
Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge. Journal of computer-aided molecular design 34 (4) (2019)
David R Slochower, Niel M Henriksen, Lee-Ping Wang, John D Chodera, David L Mobley, Michael K Gilson
Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative. Journal of chemical theory and computation 15 (11) (2019)
David C Wych, Brian K Shoichet, David L Mobley, Michael E Wall
Liquid-like and rigid-body motions in molecular-dynamics simulations of a crystalline protein. Structural dynamics (Melville, N.Y.) 6 (6) (2019)
Zuzana Jandova, Samuel C Gill, Nathan M Lim, David L Mobley, Chris Oostenbrink
Binding Modes and Metabolism of Caffeine. Chemical research in toxicology 32 (7) (2019)
Kalistyn H Burley, Samuel C Gill, Nathan M Lim, David L Mobley
Enhancing Side Chain Rotamer Sampling Using Nonequilibrium Candidate Monte Carlo. Journal of chemical theory and computation 15 (3) (2019)
Léa El Khoury, Diogo Santos-Martins, Sukanya Sasmal, Jérôme Eberhardt, Giulia Bianco, Francesca Alessandra Ambrosio, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli, David L Mobley
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4. Journal of computer-aided molecular design 33 (12) (2019)
Alex Chao, Kalistyn H Burley, Paul J Sieminski, Rodger de Miranda, Xiaorui Chen, David L Mobley, Celia W Goulding
Structure of a Mycobacterium tuberculosis Heme-Degrading Protein, MhuD, Variant in Complex with Its Product. Biochemistry 58 (46) (2019)
Sukanya Sasmal, Léa El Khoury, David L Mobley
D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors. Journal of computer-aided molecular design 34 (2) (2019)
Guilherme Duarte Ramos Matos, Gaetano Calabrò, David L Mobley
Infinite Dilution Activity Coefficients as Constraints for Force Field Parametrization and Method Development. Journal of chemical theory and computation 15 (5) (2019)
Michael E Wall, Gaetano Calabró, Christopher I Bayly, David L Mobley, Gregory L Warren
Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations. Journal of the American Chemical Society 141 (11) (2019)
Victoria T Lim, Christopher I Bayly, Laszlo Fusti-Molnar, David L Mobley
Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid. Journal of chemical information and modeling 59 (5) (2019)
Camila Zanette, Caitlin C Bannan, Christopher I Bayly, Josh Fass, Michael K Gilson, Michael R Shirts, John D Chodera, David L Mobley
Toward Learned Chemical Perception of Force Field Typing Rules. Journal of chemical theory and computation 15 (1) (2018)
Andrea Rizzi, Steven Murkli, J Nolan McNeill, Wei Yao, Matthew Sullivan, Michael K Gilson, Michael W Chiu, Lyle D Isaacs, Anthony Wishard, David L Mobley, John D Chodera
Overview of the SAMPL6 host-guest binding affinity prediction challenge. Journal of computer-aided molecular design 32 (10) (2018)
Samuel C Gill, Nathan M Lim, Patrick B Grinaway, Ariën S Rustenburg, Josh Fass, Gregory A Ross, John D Chodera, David L Mobley
Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo. The journal of physical chemistry. B 122 (21) (2018)
David L Mobley, Caitlin C Bannan, Andrea Rizzi, Christopher I Bayly, John D Chodera, Victoria T Lim, Nathan M Lim, Kyle A Beauchamp, David R Slochower, Michael R Shirts, Michael K Gilson, Peter K Eastman
Escaping Atom Types in Force Fields Using Direct Chemical Perception. Journal of chemical theory and computation 14 (11) (2018)
Maximiliano Riquelme, Alejandro Lara, David L Mobley, Toon Verstraelen, Adelio R Matamala, Esteban Vöhringer-Martinez
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges. Journal of chemical information and modeling 58 (9) (2018)
Caitlin C Bannan, Kalistyn H Burley, Michael Chiu, Michael R Shirts, Michael K Gilson, David L Mobley
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge. Journal of computer-aided molecular design 30 (11) (2016)

David L Mobley.css-eqlu8i{font-size:small;padding-left:4px;} (David Mobley)

Publication Activity (10 Years)

Top Topics

Top Venues

David L Mobley (David Mobley)