E-LIB Suche - Ergebnisse für: David L. Mobley

1

The SAMPL9 host–guest blind challenge: an overview of bindi..:

Amezcua, Martin ; Setiadi, Jeffry ; Mobley, David L.
Physical Chemistry Chemical Physics. 26 (2024) 12 - p. 9207-9225 , 2024

Link: https://doi.org/10.1039/..

2

Impact of protein conformations on binding free energy calc..:

Baumann, Hannah M. ; Mobley, David L.
Journal of Computational Chemistry. , 2024

Link: https://doi.org/10.1002/..

3

PopShift: A thermodynamically sound approach to estimate bi..:

Smith, Louis G. ; Novak, Borna ; Osato, Meghan..
Biophysical Journal. 123 (2024) 3 - p. 186a , 2024

Link: https://doi.org/10.1016/..

4

A Fast, Convenient, Polarizable Electrostatic Model for Mol..:

Wang, Liangyue ; Schauperl, Michael ; Mobley, David L...
Journal of Chemical Theory and Computation. 20 (2024) 3 - p. 1293-1305 , 2024

Link: https://doi.org/10.1021/..

5

Building Block-Centric Approach to DNA-Encoded Library Desi..:

Fitzgerald, Patrick R. ; Dixit, Anjali ; Zhang, Chris..
Journal of Chemical Information and Modeling. 64 (2024) 12 - p. 4661-4672 , 2024

Link: https://doi.org/10.1021/..

6

Development and benchmarking of a self-consistent force fie..:

Cavender, Chapin E. ; Behara, Pavan K. ; Dotson, David L....
Biophysical Journal. 123 (2024) 3 - p. 421a , 2024

Link: https://doi.org/10.1016/..

7

Machine-learned molecular mechanics force fields from large..:

Takaba, Kenichiro ; Friedman, Anika ; Cavender, Chapin...
Chemical Science. , 2024

Link: https://doi.org/10.1039/..

8

PopShift: A Thermodynamically Sound Approach to Estimate Bi..:

Smith, Louis G. ; Novak, Borna ; Osato, Meghan..
Journal of Chemical Theory and Computation. 20 (2024) 3 - p. 1036-1050 , 2024

Link: https://doi.org/10.1021/..

9

Current State of Open Source Force Fields in Protein–Ligand..:

Hahn, David F. ; Gapsys, Vytautas ; de Groot, Bert L...
Journal of Chemical Information and Modeling. , 2024

Link: https://doi.org/10.1021/..

10

Enhanced Grand Canonical Sampling of Occluded Water Sites U..:

Melling, Oliver J. ; Samways, Marley L. ; Ge, Yunhui..
Journal of Chemical Theory and Computation. 19 (2023) 3 - p. 1050-1062 , 2023

Link: https://doi.org/10.1021/..

11

Development and benchmarking of an open, self-consistent fo..:

Cavender, Chapin E. ; Behara, Pavan K. ; Boothroyd, Simon...
Biophysical Journal. 122 (2023) 3 - p. 421a , 2023

Link: https://doi.org/10.1016/..

12

Fast, conformation-independent charges with graph convoluti..:

Wang, Lily ; Boothroyd, Simon ; Horton, Joshua T....
Biophysical Journal. 122 (2023) 3 - p. 36a , 2023

Link: https://doi.org/10.1016/..

13

To Design Scalable Free Energy Perturbation Networks, Optim..:

Pitman, Mary ; Hahn, David F. ; Tresadern, Gary.
Journal of Chemical Information and Modeling. 63 (2023) 6 - p. 1776-1793 , 2023

Link: https://doi.org/10.1021/..

14

Development and Benchmarking of Open Force Field 2.0.0: The..:

Boothroyd, Simon ; Behara, Pavan Kumar ; Madin, Owen C....
Journal of Chemical Theory and Computation. 19 (2023) 11 - p. 3251-3275 , 2023

Link: https://doi.org/10.1021/..

15

Building Block-Based Binding Predictions for DNA-Encoded Li..:

Zhang, Chris ; Pitman, Mary ; Dixit, Anjali...
Journal of Chemical Information and Modeling. 63 (2023) 16 - p. 5120-5132 , 2023

Link: https://doi.org/10.1021/..