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Chodera, John
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1

An efficient protocol for accurately triaging molecules in ..:

Payne, Alexander M. ; Kaminow, Benjamin ; Chodera, John D.
Biophysical Journal.  123 (2024)  3 - p. 471a , 2024
Link: https://doi.org/10.1016/..
 
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2

Enhancing Protein–Ligand Binding Affinity Predictions Using..:

Sabanés Zariquiey, Francesc ; Galvelis, Raimondas ; Gallicchio, Emilio...
Journal of Chemical Information and Modeling.  64 (2024)  5 - p. 1481-1485 , 2024
Link: https://doi.org/10.1021/..
 
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3

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/..
 
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4

EspalomaCharge: Machine Learning-Enabled Ultrafast Partial ..:

Wang, Yuanqing ; Pulido, Iván ; Takaba, Kenichiro...
The Journal of Physical Chemistry A.  128 (2024)  20 - p. 4160-4167 , 2024
Link: https://doi.org/10.1021/..
 
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5

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

Takaba, Kenichiro ; Friedman, Anika J. ; Cavender, Chapin E....
Chemical Science.  15 (2024)  32 - p. 12861-12878 , 2024
Link: https://doi.org/10.1039/..
 
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6

Open science discovery of potent noncovalent SARS-CoV-2 mai..:

Boby, Melissa L. ; Fearon, Daren ; Ferla, Matteo...
Science.  382 (2023)  6671 - p. , 2023
Link: https://doi.org/10.1126/..
 
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7

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/..
 
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8

SPICE, A Dataset of Drug-like Molecules and Peptides for Tr..:

Eastman, Peter ; Behara, Pavan Kumar ; Dotson, David L....
Scientific Data.  10 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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9

Death by a thousand cuts through kinase inhibitor combinati..:

Outhwaite, Ian R ; Singh, Sukrit ; Berger, Benedict-Tilman...
eLife.  12 (2023)  - p. , 2023
Link: https://doi.org/10.7554/..
 
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10

MEN1 mutations mediate clinical resistance to menin inhibit..:

Perner, Florian ; Stein, Eytan M. ; Wenge, Daniela V....
Nature.  615 (2023)  7954 - p. 913-919 , 2023
Link: https://doi.org/10.1038/..
 
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11

Turning high-throughput structural biology into predictive ..:

Saar, Kadi L. ; McCorkindale, William ; Fearon, Daren...
Proceedings of the National Academy of Sciences.  120 (2023)  11 - p. , 2023
Link: https://doi.org/10.1073/..
 
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12

NNP/MM: Accelerating Molecular Dynamics Simulations with Ma..:

Galvelis, Raimondas ; Varela-Rial, Alejandro ; Doerr, Stefan...
Journal of Chemical Information and Modeling.  63 (2023)  18 - p. 5701-5708 , 2023
Link: https://doi.org/10.1021/..
 
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13

OpenMM 8: Molecular Dynamics Simulation with Machine Learni..:

Eastman, Peter ; Galvelis, Raimondas ; Peláez, Raúl P....
The Journal of Physical Chemistry B.  128 (2023)  1 - p. 109-116 , 2023
Link: https://doi.org/10.1021/..
 
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14

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/..
 
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15

Identifying and Overcoming the Sampling Challenges in Relat..:

Zhang, Ivy ; Rufa, Dominic A. ; Pulido, Iván...
Journal of Chemical Theory and Computation.  , 2023
Link: https://doi.org/10.1021/..
 
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