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The Journal of Chemical Physics
|
February 2, 2015
Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation
Andrew S Paluch, Sreeja Parameswaran, Shuai Liu, et al.
Journal of Chemical Theory and Computation
|
January 19, 2024
A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics
Liangyue Wang, Michael Schauperl, David L Mobley, et al.
Chemical Research in Toxicology
|
May 28, 2019
Binding Modes and Metabolism of Caffeine
Zuzana Jandova, Samuel C Gill, Nathan M Lim, et al.
Journal of Chemical Theory and Computation
|
December 9, 2024
Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters
Swapnil Wagle, Pascal T Merz, Yunhui Ge, et al.
Biorxiv : the Preprint Server for Biology
|
July 28, 2023
PopShift: A thermodynamically sound approach to estimate binding free energies by accounting for ligand-induced population shifts from a ligand-free MSM
Louis G Smith, Borna Novak, Meghan Osato, et al.
Journal of Chemical Information and Modeling
|
June 11, 2024
Building Block-Centric Approach to DNA-Encoded Library Design
Patrick R Fitzgerald, Anjali Dixit, Chris Zhang, et al.
Journal of Chemical Theory and Computation
|
February 18, 2010
Quantifying Correlations Between Allosteric Sites in Thermodynamic Ensembles
Christopher L McClendon, Gregory Friedland, David L Mobley, et al.
Journal of Computer-Aided Molecular Design
|
October 5, 2022
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo
Yunhui Ge, Oliver J Melling, Weiming Dong, et al.
Journal of Chemical Theory and Computation
|
January 31, 2024
PopShift: A Thermodynamically Sound Approach to Estimate Binding Free Energies by Accounting for Ligand-Induced Population Shifts from a Ligand-Free Markov State Model
Louis G Smith, Borna Novak, Meghan Osato, et al.
F1000Research
|
February 19, 2021
Benchmark assessment of molecular geometries and energies from small molecule force fields
Victoria T Lim, David F Hahn, Gary Tresadern, et al.
Page
of 16
Search research articles
Search
Showing results (61-70 of 153) with videos related to
Sort By:
Page
of 16
The Journal of Chemical Physics
|
February 2, 2015
Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation
Andrew S Paluch, Sreeja Parameswaran, Shuai Liu, et al.
Journal of Chemical Theory and Computation
|
January 19, 2024
A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics
Liangyue Wang, Michael Schauperl, David L Mobley, et al.
Chemical Research in Toxicology
|
May 28, 2019
Binding Modes and Metabolism of Caffeine
Zuzana Jandova, Samuel C Gill, Nathan M Lim, et al.
Journal of Chemical Theory and Computation
|
December 9, 2024
Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters
Swapnil Wagle, Pascal T Merz, Yunhui Ge, et al.
Biorxiv : the Preprint Server for Biology
|
July 28, 2023
PopShift: A thermodynamically sound approach to estimate binding free energies by accounting for ligand-induced population shifts from a ligand-free MSM
Louis G Smith, Borna Novak, Meghan Osato, et al.
Journal of Chemical Information and Modeling
|
June 11, 2024
Building Block-Centric Approach to DNA-Encoded Library Design
Patrick R Fitzgerald, Anjali Dixit, Chris Zhang, et al.
Journal of Chemical Theory and Computation
|
February 18, 2010
Quantifying Correlations Between Allosteric Sites in Thermodynamic Ensembles
Christopher L McClendon, Gregory Friedland, David L Mobley, et al.
Journal of Computer-Aided Molecular Design
|
October 5, 2022
Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo
Yunhui Ge, Oliver J Melling, Weiming Dong, et al.
Journal of Chemical Theory and Computation
|
January 31, 2024
PopShift: A Thermodynamically Sound Approach to Estimate Binding Free Energies by Accounting for Ligand-Induced Population Shifts from a Ligand-Free Markov State Model
Louis G Smith, Borna Novak, Meghan Osato, et al.
F1000Research
|
February 19, 2021
Benchmark assessment of molecular geometries and energies from small molecule force fields
Victoria T Lim, David F Hahn, Gary Tresadern, et al.
Page
of 16