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Hahn, David F.
7131  Ergebnisse:
Personensuche X
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1

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/..
 
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2

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/..
 
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3

Broadening the Scope of Binding Free Energy Calculations Us..:

Baumann, Hannah M. ; Dybeck, Eric ; McClendon, Christopher L....
Journal of Chemical Theory and Computation.  19 (2023)  15 - p. 5058-5076 , 2023
Link: https://doi.org/10.1021/..
 
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4

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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5

Pre-Exascale Computing of Protein–Ligand Binding Free Energ..:

Gapsys, Vytautas ; Hahn, David F. ; Tresadern, Gary...
Journal of Chemical Information and Modeling.  62 (2022)  5 - p. 1172-1177 , 2022
Link: https://doi.org/10.1021/..
 
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6

Prioritizing Small Sets of Molecules for Synthesis throughi..:

Breznik, Marko ; Ge, Yunhui ; Bluck, Joseph P....
ChemMedChem.  18 (2022)  1 - p. , 2022
Link: https://doi.org/10.1002/..
 
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7

Chemical Space Exploration with Active Learning and Alchemi..:

Khalak, Yuriy ; Tresadern, Gary ; Hahn, David F...
Journal of Chemical Theory and Computation.  18 (2022)  10 - p. 6259-6270 , 2022
Link: https://doi.org/10.1021/..
 
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8

Collaborative Assessment of Molecular Geometries and Energi..:

D'Amore, Lorenzo ; Hahn, David F. ; Dotson, David L....
Journal of Chemical Information and Modeling.  62 (2022)  23 - p. 6094-6104 , 2022
Link: https://doi.org/10.1021/..
 
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9

A Benchmark of Electrostatic Method Performance in Relative..:

Ge, Yunhui ; Hahn, David F. ; Mobley, David L.
Journal of Chemical Information and Modeling.  61 (2021)  3 - p. 1048-1052 , 2021
Link: https://doi.org/10.1021/..
 
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10

Ensembler: A Simple Package for Fast Prototyping and Teachi..:

Ries, Benjamin ; Linker, Stephanie M. ; Hahn, David F...
Journal of Chemical Information and Modeling.  61 (2021)  2 - p. 560-564 , 2021
Link: https://doi.org/10.1021/..
 
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11

Development and Benchmarking of Open Force Field v1.0.0—the..:

Qiu, Yudong ; Smith, Daniel G. A. ; Boothroyd, Simon...
Journal of Chemical Theory and Computation.  17 (2021)  10 - p. 6262-6280 , 2021
Link: https://doi.org/10.1021/..
 
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12

Expanded Ensemble Methods Can be Used to Accurately Predict..:

Zhang, Si ; Hahn, David F. ; Shirts, Michael R..
Journal of Chemical Theory and Computation.  17 (2021)  10 - p. 6536-6547 , 2021
Link: https://doi.org/10.1021/..
 
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13

Systematic Optimization of a Fragment-Based Force Field aga..:

Oliveira, Marina P. ; Andrey, Maurice ; Rieder, Salomé R....
Journal of Chemical Theory and Computation.  16 (2020)  12 - p. 7525-7555 , 2020
Link: https://doi.org/10.1021/..
 
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14

Overcoming Orthogonal Barriers in Alchemical Free Energy Ca..:

Hahn, David F. ; König, Gerhard ; Hünenberger, Philippe H.
Journal of Chemical Theory and Computation.  16 (2020)  3 - p. 1630-1645 , 2020
Link: https://doi.org/10.1021/..
 
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15

The Conveyor Belt Umbrella Sampling (CBUS) Scheme: Principl..:

Hahn, David F. ; Zarotiadis, Rhiannon A. ; Hünenberger, Philippe H.
Journal of Chemical Theory and Computation.  16 (2020)  4 - p. 2474-2493 , 2020
Link: https://doi.org/10.1021/..
 
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