David L. Mobley

Biochemistry, Genetics and Molecular BiologyComputer ScienceMaterials Science

Pilot corpus only

This score is computed over theSindex pilot corpus and does not cover the full scientific literature. Scores are relative to papers we have ingested — papers, authors, and institutions outside the pilot are not represented. Methodology.

Top 2%percentile

2.3Author DataRank

Indexed papers

8in pilot corpus

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Why this DataRank?

An author's DataRank is the sum of the DataRanks of all 8 indexed papers attributed to them. A prolific author with many moderate-impact papers can outrank one with a single high-impact paper.

Author scores recompute whenever paper DataRanks are refreshed, so this number lags the underlying paper scores by at most one batch run.

Read the full methodology →

The highest-impact dataset this researcher has shared, ranked by DataRank — the single contribution doing the most to lift their data-sharing standing.

SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction

Journal of Computer-Aided Molecular Design(2022)10.1007/s10822-022-00452-7

Top 22%

0.933DataRank

Top 22%26 citations

Mehtap Işık, A. Aimon, David L. Mobley, John D. Chodera, F. von Delft +2 more

Papers

Driven by 85 papers — median percentile 30. Top paper: “SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction”.

SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction

Journal of Computer-Aided Molecular Design(2022)10.1007/s10822-022-00452-7

Top 22%

0.933DataRank

Top 22%26 citations

Mehtap Işık, A. Aimon, David L. Mobley, John D. Chodera, F. von Delft +2 more

An overview of the SAMPL8 host–guest binding challenge

Journal of Computer-Aided Molecular Design(2022)10.1007/s10822-022-00462-5

Top 32%

0.624DataRank

Top 32%63 citations

Jeffry Setiadi, Ge Yunhui, David L. Mobley, Martin Amezcua

Evaluation of Log P, pKa and Log D Predictions from the SAMPL7 Blind Challenge

ChemRxiv(2021)10.26434/chemrxiv.14461962.v1

Top 49%

0.365DataRank

Top 49%4 citations

Nicolas Tielker, Yingying Zhang, Junjun Mao, M. R. Gunner, Karol R. Francisco +4 more

An Overview of the SAMPL8 Host-Guest BindingChallenge

ChemRxiv(2022)10.26434/chemrxiv-2022-lwd0h

Top 62%

0.235DataRank

Top 62%3 citations

Jeffry Setiadi, Ge Yunhui, David L. Mobley, Martin Amezcua

Automated High Throughput pKa and Distribution Coefficient Measurements of Pharmaceutical Compounds for the SAMPL8 Blind Prediction Challenge

(2021)10.33774/chemrxiv-2021-8gd90

Top 78%

0.104DataRank

Top 78%1 citations

Aakankschit Nandkeolyar, John K. Kenna, Luigi DaVia, Neysa Nevins, Mehtap Işık +3 more

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

ChemRxiv(2020)10.26434/chemrxiv.13082561.v2

N/A

0DataRank · unranked

31 citations

Daniel G. A. Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan +13 more

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

ChemRxiv(2020)10.26434/chemrxiv.12551867.v1

N/A

0DataRank · unranked

17 citations

David L. Mobley, Victoria T. Lim

Capturing non-local through-bond effects in molecular mechanics force fields I: Fragmenting molecules for quantum chemical torsion scans [Article v1.1]

bioRxiv (Cold Spring Harbor Laboratory)(2020)10.1101/2020.08.27.270934

N/A

0DataRank · unranked

15 citations

Christopher I. Bayly, Daniel G. A. Smith, Josh Fass, Lee‐Ping Wang, David L. Mobley +2 more

Challenges Encountered Applying Equilibrium and Non-Equilibrium Binding Free Energy Calculations

ChemRxiv(2020)10.26434/chemrxiv.13225181.v1

N/A

0DataRank · unranked

15 citations

Vytautas Gapsys, Bert L. de Groot, David L. Mobley, H Baumann

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

ChemRxiv(2020)10.26434/chemrxiv.12551867.v2

N/A

0DataRank · unranked

6 citations

David F. Hahn, Gary Tresadern, Christopher I. Bayly, David L. Mobley, Victoria T. Lim

Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo

ChemRxiv(2020)10.26434/chemrxiv.12429464

N/A

0DataRank · unranked

3 citations

Ido Ben‐Shalom, Nathan M. Lim, Samuel C. Gill, Michael K. Gilson, David L. Mobley +1 more

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

ChemRxiv(2020)10.26434/chemrxiv.12551867

N/A

0DataRank · unranked

1 citations

David F. Hahn, Gary Tresadern, Christopher I. Bayly, David L. Mobley, Victoria T. Lim

Structural and molecular dynamics of Mycobacterium tuberculosis malic enzyme, a potential anti-TB drug target

bioRxiv (Cold Spring Harbor Laboratory)(2020)10.1101/2020.07.07.192161

N/A

0DataRank · unranked

0 citations

Bonnie J. Cuthbert, Piyali Basu, Jane Newcombe, Ervin M. Irimpan, Robert Quechol +5 more

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

(2020)10.26434/chemrxiv.12670676.v1

N/A

0DataRank · unranked

0 citations

David L. Mobley, Samuel C. Gill

A Benchmark of Electrostatic Methods Performance in Relative Binding Free Energy Calculations

ChemRxiv(2020)10.26434/chemrxiv.13353410

N/A

0DataRank · unranked

0 citations

David F. Hahn, David L. Mobley, Yunhui Ge

A Benchmark of Electrostatic Methods Performance in Relative Binding Free Energy Calculations

ChemRxiv(2020)10.26434/chemrxiv.13353410.v1

N/A

0DataRank · unranked

0 citations

David F. Hahn, David L. Mobley, Ge Yunhui

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

ChemRxiv(2020)10.26434/chemrxiv.12670676

N/A

0DataRank · unranked

0 citations

David L. Mobley, Samuel C. Gill

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

ChemRxiv(2020)10.26434/chemrxiv.12670676.v2

N/A

0DataRank · unranked

0 citations

David L. Mobley, Samuel C. Gill

Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions

Journal of Computer-Aided Molecular Design(2021)10.1007/s10822-020-00362-6

N/A

0DataRank · unranked

71 citations

Ariën S. Rustenburg, Andrea Rizzi, M. R. Gunner, David L. Mobley, John D. Chodera +1 more

Temperature artifacts in protein structures bias ligand-binding predictions

Chemical Science(2021)10.1039/d1sc02751d

N/A

0DataRank · unranked

49 citations

Léa El Khoury, Ge Yunhui, Meghan Osato, David L. Mobley, Marcus Fischer +1 more

Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters

Journal of Computer-Aided Molecular Design(2021)10.1007/s10822-020-00367-1

N/A

0DataRank · unranked

24 citations

Victoria T. Lim, Caitlin C. Bannan, Nam Thi, Daisy Y. Kyu, David L. Mobley +1 more

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

International Journal of Molecular Sciences(2021)10.3390/ijms222312624

N/A

0DataRank · unranked

9 citations

David L. Mobley, Dongmei Ye, Susan B. Rempe, Léa El Khoury

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

(2021)10.33774/chemrxiv-2021-l070l-v3

N/A

0DataRank · unranked

18 citations

Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan +13 more

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

(2021)10.33774/chemrxiv-2021-l070l-v4

N/A

0DataRank · unranked

6 citations

Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan +13 more

Challenges Encountered Applying Equilibrium and Non-Equilibrium Binding Free Energy Calculations

ChemRxiv(2021)10.26434/chemrxiv.13225181.v2

N/A

0DataRank · unranked

4 citations

Vytautas Gapsys, Bert L. de Groot, David L. Mobley, H Baumann

Improving force field accuracy by training against condensed phase mixture properties

ChemRxiv(2021)10.26434/chemrxiv-2021-gsgr4-v2

N/A

0DataRank · unranked

3 citations

Owen Madin, David L. Mobley, Lee‐Ping Wang, John D. Chodera, Michael R. Shirts +1 more

Improving force field accuracy by training against condensed phase mixture properties

ChemRxiv(2021)10.26434/chemrxiv-2021-gsgr4

N/A

0DataRank · unranked

2 citations

Owen Madin, David L. Mobley, Lee‐Ping Wang, John D. Chodera, Michael R. Shirts +1 more

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

ChemRxiv(2021)10.26434/chemrxiv-2021-l070l-v4

N/A

0DataRank · unranked

1 citations

Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan +13 more

Sensitivity of Molecular Dynamics Simulations to Equilibration Scheme: A Case Study of Bromodomain Protein BRD4-Ligand Complex System

(2021)10.33774/chemrxiv-2021-dgzrt

N/A

0DataRank · unranked

0 citations

Gaetano Calabrò, Christophe Bayly, David L. Mobley, Ge Yunhui

RETRACTED: Sensitivity of Molecular Dynamics Simulations to Equilibration Scheme: A Case Study of Bromodomain Protein BRD4-Ligand Complex System

ChemRxiv(2021)10.26434/chemrxiv-2021-dgzrt

N/A

0DataRank · unranked

0 citations

Gaetano Calabrò, Christophe Bayly, David L. Mobley, Ge Yunhui

Automated High Throughput pKa and Distribution Coefficient Measurements of Pharmaceutical Compounds for the SAMPL8 Blind Prediction Challenge

ChemRxiv(2021)10.26434/chemrxiv-2021-8gd90

Top 100%

0DataRank

Top 100%0 citations

Aakankschit Nandkeolyar, John K. Kenna, Luigi DaVia, Neysa Nevins, Mehtap Işık +3 more

A Benchmark of Electrostatic Methods Performance in Relative Binding Free Energy Calculations

ChemRxiv(2021)10.26434/chemrxiv.13353410.v2

N/A

0DataRank · unranked

0 citations

David F. Hahn, David L. Mobley, Ge Yunhui

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

ChemRxiv(2021)10.26434/chemrxiv-2021-l070l-v3

N/A

0DataRank · unranked

0 citations

Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan +13 more

Evaluation of Log P, pKa and Log D Predictions from the SAMPL7 Blind Challenge

ChemRxiv(2021)10.26434/chemrxiv.14461962

Top 100%

0DataRank

Top 100%0 citations

Nicolas Tielker, Yingying Zhang, Junjun Mao, M. R. Gunner, Karol R. Francisco +4 more

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

Journal of Chemical Information and Modeling(2022)10.1021/acs.jcim.2c01153

N/A

0DataRank · unranked

61 citations

Simon Boothroyd, Jeffrey Wagner, Joshua A. Mitchell, Trevor Gokey, David Dotson +8 more

Prioritizing Small Sets of Molecules for Synthesis through in‐silico Tools: A Comparison of Common Ranking Methods

ChemMedChem(2022)10.1002/cmdc.202200425

N/A

0DataRank · unranked

43 citations

Ge Yunhui, Joseph P. Bluck, Hans Briem, David F. Hahn, Clara D. Christ +4 more

Molecular-dynamics simulation methods for macromolecular crystallography

Acta Crystallographica Section D Structural Biology(2022)10.1107/s2059798322011871

N/A

0DataRank · unranked

27 citations

Phillip C. Aoto, Lily Vu, Alexander M. Wolff, David L. Mobley, James S. Fraser +3 more

Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo

Journal of Computer-Aided Molecular Design(2022)10.1007/s10822-022-00479-w

N/A

0DataRank · unranked

10 citations

Oliver Melling, Weiming Dong, Jonathan W. Essex, David L. Mobley, Ge Yunhui

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

ChemRxiv(2022)10.26434/chemrxiv-2022-n2z1c

N/A

0DataRank · unranked

9 citations

Pavan Kumar Behara, Owen Madin, David F. Hahn, Hyesu Jang, Vytautas Gapsys +14 more

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

ChemRxiv(2022)10.26434/chemrxiv-2022-6h628

N/A

0DataRank · unranked

8 citations

Simon Boothroyd, Jeffrey Wagner, Joshua Mitchell, Trevor Gokey, David Dotson +8 more

Improving force field accuracy by training against condensed phase mixture properties

ChemRxiv(2022)10.26434/chemrxiv-2021-gsgr4-v3

N/A

0DataRank · unranked

7 citations

Owen Madin, David L. Mobley, Lee‐Ping Wang, John D. Chodera, Michael R. Shirts +1 more

Molecular-Dynamics Simulation Methods for Macromolecular Crystallography

bioRxiv (Cold Spring Harbor Laboratory)(2022)10.1101/2022.04.04.486986

N/A

0DataRank · unranked

4 citations

Phillip C. Aoto, Lily Vu, Alexander M. Wolff, David L. Mobley, James S. Fraser +3 more

Collaborative assessment of molecular geometries and energies from the Open Force Field

ChemRxiv(2022)10.26434/chemrxiv-2022-hq0vq

N/A

0DataRank · unranked

4 citations

David F. Hahn, David Dotson, Joshua T. Horton, Jamshed Anwar, Ian Craig +14 more

Enhancing Sampling of Water Rehydration upon Ligand Binding using Variants of Grand Canonical Monte Carlo

ChemRxiv(2022)10.26434/chemrxiv-2022-7s8rb

N/A

0DataRank · unranked

1 citations

Oliver Melling, Weiming Dong, Jonathan W. Essex, David L. Mobley, Ge Yunhui

Absolute Binding Free Energy Calculations for Buried Water Molecules

ChemRxiv(2022)10.26434/chemrxiv-2022-mkw1d-v2

N/A

0DataRank · unranked

1 citations

Hannah M. Baumann, David L. Mobley, Ge Yunhui

Absolute Binding Free Energy Calculations for Buried Water Molecules

ChemRxiv(2022)10.26434/chemrxiv-2022-mkw1d

N/A

0DataRank · unranked

0 citations

Hannah M. Baumann, David L. Mobley, Ge Yunhui

To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough

ChemRxiv(2022)10.26434/chemrxiv-2022-fldz0

N/A

0DataRank · unranked

0 citations

David F. Hahn, Gary Tresadern, David L. Mobley, Mary Pitman

Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

Journal of Chemical Theory and Computation(2023)10.1021/acs.jctc.3c00039

N/A

0DataRank · unranked

193 citations

Pavan Kumar Behara, Owen Madin, David F. Hahn, Hyesu Jang, Vytautas Gapsys +14 more

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo

Journal of Chemical Theory and Computation(2023)10.1021/acs.jctc.2c00823

N/A

0DataRank · unranked

35 citations

Marley L. Samways, Ge Yunhui, David L. Mobley, Jonathan W. Essex, Oliver Melling

A transferable double exponential potential for condensed phase simulations of small molecules

Digital Discovery(2023)10.1039/d3dd00070b

N/A

0DataRank · unranked

16 citations

Simon Boothroyd, Pavan Kumar Behara, David L. Mobley, Daniel J. Cole, Joshua T. Horton

To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough

Journal of Chemical Information and Modeling(2023)10.1021/acs.jcim.2c01579

N/A

0DataRank · unranked

16 citations

David F. Hahn, Gary Tresadern, David L. Mobley, Mary Pitman

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

ChemRxiv(2023)10.26434/chemrxiv-2022-n2z1c-v2

N/A

0DataRank · unranked

21 citations

Pavan Kumar Behara, Owen Madin, David F. Hahn, Hyesu Jang, Vytautas Gapsys +14 more

A transferable double exponential potential for condensed phase simulations of small molecules

ChemRxiv(2023)10.26434/chemrxiv-2023-28r9s

N/A

0DataRank · unranked

4 citations

Simon Boothroyd, Pavan Kumar Behara, David L. Mobley, Daniel J. Cole, Joshua T. Horton

Broadening the scope of binding free energy calculations using a Separated Topologies approach

ChemRxiv(2023)10.26434/chemrxiv-2023-9678k

N/A

0DataRank · unranked

3 citations

Eric Dybeck, Christopher L. McClendon, Frank C. Pickard, Vytautas Gapsys, Laura Pérez‐Benito +5 more

The SAMPL9 Host-Guest Blind Challenge: An Overview of Binding Free Energy Predictive Accuracy

ChemRxiv(2023)10.26434/chemrxiv-2023-nv011

N/A

0DataRank · unranked

3 citations

Jeffry Setiadi, David L. Mobley, Martin Amezcua

Hierarchical clustering of chemical space using binary-encoded SMARTS for building data-driven chemical perception models

ChemRxiv(2023)10.26434/chemrxiv-2023-v969f-v3

N/A

0DataRank · unranked

2 citations

David L. Mobley, Trevor Gokey

POPSHIFT: A THERMODYNAMICALLY SOUND APPROACH TO ESTIMATE BINDING FREE ENERGIES BY ACCOUNTING FOR LIGAND-INDUCED POPULATION SHIFTS FROM A LIGAND-FREE MSM

bioRxiv (Cold Spring Harbor Laboratory)(2023)10.1101/2023.07.14.549110

N/A

0DataRank · unranked

1 citations

Borna Novak, Meghan Osato, David L. Mobley, Gregory R. Bowman, Louis G. Smith

Structure-Based Experimental Datasets for Benchmarking of Protein Simulation Force Fields

PubMed(2023)10.5281/zenodo.7697462

Top 100%

0DataRank

Top 100%0 citations

David A. Case, Julian C.-H. Chen, Lillian T. Chong, D.A. Keedy, Kresten Lindorff‐Larsen +9 more

Building Block-Based Binding Predictions for DNA-Encoded Libraries

ChemRxiv(2023)10.26434/chemrxiv-2023-pq197

N/A

0DataRank · unranked

0 citations

Mary Pitman, Anjali Dixit, Sumudu P. Leelananda, Henri Palacci, Meghan Lawler +6 more

A fast, convenient, polarizable electrostatic model for molecular dynamics

ChemRxiv(2023)10.26434/chemrxiv-2023-cgrrj

N/A

0DataRank · unranked

0 citations

Michael Schauperl, David L. Mobley, Christopher I. Bayly, Michael K. Gilson, Liangyue Wang

Hierarchical clustering of chemical space using binary-encoded SMARTS for building data-driven chemical perception models

ChemRxiv(2023)10.26434/chemrxiv-2023-v969f-v2

N/A

0DataRank · unranked

0 citations

David L. Mobley, Trevor Gokey

A fast, convenient, polarizable electrostatic model for molecular dynamics

ChemRxiv(2023)10.26434/chemrxiv-2023-cgrrj-v2

N/A

0DataRank · unranked

0 citations

Michael Schauperl, David L. Mobley, Christopher I. Bayly, Michael K. Gilson, Liangyue Wang

A fast, convenient, polarizable electrostatic model for molecular dynamics

ChemRxiv(2023)10.26434/chemrxiv-2023-cgrrj-v3

N/A

0DataRank · unranked

0 citations

Michael Schauperl, David L. Mobley, Christopher I. Bayly, Michael K. Gilson, Liangyue Wang

Machine-learned molecular mechanics force fields from large-scale quantum chemical data

Chemical Science(2024)10.1039/d4sc00690a

N/A

0DataRank · unranked

40 citations

Anika J. Friedman, Chapin E. Cavender, Pavan Kumar Behara, Iván Pulido, Michael M. Henry +9 more

alchemlyb: the simple alchemistry library

The Journal of Open Source Software(2024)10.21105/joss.06934

N/A

0DataRank · unranked

32 citations

David Dotson, Irfan Alibay, Bryce K. Allen, Mohammad Soroush Barhaghi, Jérôme Hénin +13 more

The SAMPL9 host–guest blind challenge: an overview of binding free energy predictive accuracy

Physical Chemistry Chemical Physics(2024)10.1039/d3cp05111k

N/A

0DataRank · unranked

16 citations

Jeffry Setiadi, David L. Mobley, Martin Amezcua

PopShift: A Thermodynamically Sound Approach to Estimate Binding Free Energies by Accounting for Ligand-Induced Population Shifts from a Ligand-Free Markov State Model

Journal of Chemical Theory and Computation(2024)10.1021/acs.jctc.3c00870

N/A

0DataRank · unranked

14 citations

Borna Novak, Meghan Osato, David L. Mobley, Gregory R. Bowman, Louis G. Smith

Building Block-Centric Approach to DNA-Encoded Library Design

Journal of Chemical Information and Modeling(2024)10.1021/acs.jcim.4c00232

N/A

0DataRank · unranked

8 citations

Anjali Dixit, Chris Zhang, David L. Mobley, Brian M. Paegel, Patrick R. Fitzgerald

Impact of protein conformations on binding free energy calculations in the beta‐secretase 1 system

Journal of Computational Chemistry(2024)10.1002/jcc.27365

N/A

0DataRank · unranked

6 citations

David L. Mobley, Hannah M. Baumann

Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters

Journal of Chemical Theory and Computation(2024)10.1021/acs.jctc.4c01145

N/A

0DataRank · unranked

3 citations

Pascal T. Merz, Ge Yunhui, Christopher I. Bayly, David L. Mobley, Swapnil Wagle

Konnektor: A Framework for Using Graph Theory to Plan Networks for Free Energy Calculations

Journal of Chemical Information and Modeling(2024)10.1021/acs.jcim.4c01710

N/A

0DataRank · unranked

2 citations

Richard Gowers, Hannah M. Baumann, David A. Swenson, Michael M. Henry, James R. B. Eastwood +3 more

Kinetics-Based State Definitions for Discrete Binding Conformations of T4 L99A in MD via Markov State Modeling

Journal of Chemical Information and Modeling(2024)10.1021/acs.jcim.4c01364

N/A

0DataRank · unranked

1 citations

Meghan Osato, David L. Mobley, Chris Zhang

Evaluating the functional importance of conformer-dependent atomic partial charge assignment

ChemRxiv(2024)10.26434/chemrxiv-2024-spw5s

N/A

0DataRank · unranked

1 citations

Hannah M. Baumann, Jennifer Huang, Irfan Alibay, David L. Mobley, Meghan Osato

A fast, convenient, polarizable electrostatic model for molecular dynamics

ChemRxiv(2024)10.26434/chemrxiv-2023-cgrrj-v4

N/A

0DataRank · unranked

0 citations

Michael Schauperl, David L. Mobley, Christopher I. Bayly, Michael K. Gilson, Liangyue Wang

Characterizing Discrete Binding Conformations of T4 L99A via Markov State Modeling

ChemRxiv(2024)10.26434/chemrxiv-2024-r2tw8

N/A

0DataRank · unranked

0 citations

Meghan Osato, David L. Mobley, Chris Zhang

Evaluating the Functional Importance of Conformer‐Dependent Atomic Partial Charge Assignment

Journal of Computational Chemistry(2025)10.1002/jcc.70112

N/A

0DataRank · unranked

8 citations

Hannah M. Baumann, Jennifer Huang, Irfan Alibay, David L. Mobley, Meghan Osato

A graph neural network charge model targeting accurate electrostatic properties of organic molecules

ChemRxiv(2025)10.26434/chemrxiv-2025-4tmbz

N/A

0DataRank · unranked

1 citations

Joshua T. Horton, Lily Wang, Simon Boothroyd, David L. Mobley, David Wright +2 more

Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters

ChemRxiv(2025)10.26434/chemrxiv-2025-xtjl3

N/A

0DataRank · unranked

0 citations

Christopher I. Bayly, David L. Mobley, Swapnil Wagle

Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters

ChemRxiv(2025)10.26434/chemrxiv-2025-xtjl3-v2

N/A

0DataRank · unranked

0 citations

Christopher I. Bayly, David L. Mobley, Swapnil Wagle

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

Journal of Computer-Aided Molecular Design(2020)10.1007/s10822-020-00290-5

N/A

0DataRank · unranked

136 citations

Travis Jensen, David R. Slochower, Matteo Aldeghi, Vytautas Gapsys, Dimitris Ntekoumes +12 more

A Quadrupolar Fullerene Model System for Benchmarking Enhanced Sampling of Trapped Waters in Free Energy Calculations

ChemRxiv(2025)10.26434/chemrxiv-2025-m0dlv-v2

N/A

0DataRank · unranked

0 citations

David L. Mobley, Swapnil Wagle

An optimized chemical-genetic method for cell-specific metabolic labeling of RNA

Nature Methods(2020)10.1038/s41592-019-0726-y

N/A

0DataRank · unranked

65 citations

Bonnie J. Cuthbert, Nathan M. Lim, Whitney England, Ke Ke, Kanika Sophal +5 more

Benchmark assessment of molecular geometries and energies from small molecule force fields

F1000Research(2020)10.12688/f1000research.27141.1

N/A

0DataRank · unranked

53 citations

David F. Hahn, Gary Tresadern, Christopher I. Bayly, David L. Mobley, Victoria T. Lim

Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations

Journal of Chemical Theory and Computation(2020)10.1021/acs.jctc.9b01096

N/A

0DataRank · unranked

13 citations

Meghan Osato, Gregory L. Warren, David L. Mobley, Nathan M. Lim

Insights on small molecule binding to the Hv1 proton channel from free energy calculations with molecular dynamics simulations

Scientific Reports(2020)10.1038/s41598-020-70369-4

N/A

0DataRank · unranked

11 citations

Andrew D. Geragotelis, Nathan M. Lim, J. Alfredo Freites, Francesco Tombola, David L. Mobley +2 more

David L. Mobley

Indexed papers

Top data-sharing exemplar

Papers