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Journal of Chemical Information and Modeling
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July 21, 2017
Improving Accuracy, Diversity, and Speed with Prime Macrocycle Conformational Sampling
Dan Sindhikara, Steven A Spronk, Tyler Day, et al.
Scientific Data
|
September 12, 2023
A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions
Steven A Spronk, Zachary L Glick, Derek P Metcalf, et al.
Journal of Chemical Information and Modeling
|
March 12, 2024
Directional Δ<i>G</i> Neural Network (DrΔ<i>G</i>-Net): A Modular Neural Network Approach to Binding Free Energy Prediction
Derek P Metcalf, Zachary L Glick, Andrea Bortolato, et al.
The Journal of Chemical Physics
|
July 9, 2021
CLIFF: A component-based, machine-learned, intermolecular force field
Jeffrey B Schriber, Daniel R Nascimento, Alexios Koutsoukas, et al.
The Journal of Chemical Physics
|
August 6, 2020
AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
Zachary L Glick, Derek P Metcalf, Alexios Koutsoukas, et al.
Chemical Science
|
August 26, 2024
A physics-aware neural network for protein-ligand interactions with quantum chemical accuracy
Zachary L Glick, Derek P Metcalf, Caroline S Glick, et al.
The Journal of Chemical Physics
|
July 9, 2021
Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory
Jeffrey B Schriber, Dominic A Sirianni, Daniel G A Smith, et al.
Journal of Medicinal Chemistry
|
July 8, 2015
Structure-Based Design of Macrocyclic Coagulation Factor VIIa Inhibitors
E Scott Priestley, Daniel L Cheney, Indawati DeLucca, et al.
The Journal of Chemical Physics
|
February 24, 2020
Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory
Derek P Metcalf, Alexios Koutsoukas, Steven A Spronk, et al.
Bioorganic & Medicinal Chemistry Letters
|
April 18, 2015
Design and synthesis of potent, selective phenylimidazole-based FVIIa inhibitors
Peter W Glunz, Xuhong Cheng, Daniel L Cheney, et al.
Page
of 5
Search research articles
Search
Showing results (11-20 of 46) with videos related to
Sort By:
Page
of 5
Journal of Chemical Information and Modeling
|
July 21, 2017
Improving Accuracy, Diversity, and Speed with Prime Macrocycle Conformational Sampling
Dan Sindhikara, Steven A Spronk, Tyler Day, et al.
Scientific Data
|
September 12, 2023
A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions
Steven A Spronk, Zachary L Glick, Derek P Metcalf, et al.
Journal of Chemical Information and Modeling
|
March 12, 2024
Directional Δ<i>G</i> Neural Network (DrΔ<i>G</i>-Net): A Modular Neural Network Approach to Binding Free Energy Prediction
Derek P Metcalf, Zachary L Glick, Andrea Bortolato, et al.
The Journal of Chemical Physics
|
July 9, 2021
CLIFF: A component-based, machine-learned, intermolecular force field
Jeffrey B Schriber, Daniel R Nascimento, Alexios Koutsoukas, et al.
The Journal of Chemical Physics
|
August 6, 2020
AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
Zachary L Glick, Derek P Metcalf, Alexios Koutsoukas, et al.
Chemical Science
|
August 26, 2024
A physics-aware neural network for protein-ligand interactions with quantum chemical accuracy
Zachary L Glick, Derek P Metcalf, Caroline S Glick, et al.
The Journal of Chemical Physics
|
July 9, 2021
Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory
Jeffrey B Schriber, Dominic A Sirianni, Daniel G A Smith, et al.
Journal of Medicinal Chemistry
|
July 8, 2015
Structure-Based Design of Macrocyclic Coagulation Factor VIIa Inhibitors
E Scott Priestley, Daniel L Cheney, Indawati DeLucca, et al.
The Journal of Chemical Physics
|
February 24, 2020
Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory
Derek P Metcalf, Alexios Koutsoukas, Steven A Spronk, et al.
Bioorganic & Medicinal Chemistry Letters
|
April 18, 2015
Design and synthesis of potent, selective phenylimidazole-based FVIIa inhibitors
Peter W Glunz, Xuhong Cheng, Daniel L Cheney, et al.
Page
of 5