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Journal of Computer-Aided Molecular Design
|
April 6, 2012
Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores
Mark L Benson, John C Faver, Melek N Ucisik, et al.
Journal of Chemical Information and Modeling
|
May 27, 2024
Editorial: Machine Learning in Materials Science
Kenneth M Merz, Yee Siew Choong, Zoe Cournia, et al.
Journal of the American Chemical Society
|
February 27, 2018
Free-Energy-Based Protein Design: Re-Engineering Cellular Retinoic Acid Binding Protein II Assisted by the Moveable-Type Approach
Haizhen A Zhong, Elizabeth M Santos, Chrysoula Vasileiou, et al.
Drug Discovery Today
|
September 11, 2007
The role of quantum mechanics in structure-based drug design
Kaushik Raha, Martin B Peters, Bing Wang, et al.
Journal of the American Chemical Society
|
December 11, 2012
Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteins
Dhruva K Chakravorty, Trent M Parker, Alfredo J Guerra, et al.
Journal of Chemical Information and Modeling
|
December 31, 2020
Editorial: Method and Data Sharing and Reproducibility of Scientific Results
Kenneth M Merz, Rommie Amaro, Zoe Cournia, et al.
Journal of Chemical Theory and Computation
|
July 31, 2024
Simulating Metal-Imidazole Complexes
Zhen Li, Subhamoy Bhowmik, Luca Sagresti, et al.
Journal of Computational Chemistry
|
May 10, 2012
Comment on "A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation"
Benjamin P Roberts, Gustavo M Seabra, Adrian E Roitberg, et al.
Journal of Chemical Theory and Computation
|
August 18, 2022
JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields
Mehmet Cagri Kaymak, Ali Rahnamoun, Kurt A O'Hearn, et al.
ACS Central Science
|
April 8, 2017
The Ecstasy and Agony of Assay Interference Compounds
Courtney Aldrich, Carolyn Bertozzi, Gunda I Georg, et al.
Page
of 34
Search research articles
Search
Showing results (211-220 of 332) with videos related to
Sort By:
Page
of 34
Journal of Computer-Aided Molecular Design
|
April 6, 2012
Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores
Mark L Benson, John C Faver, Melek N Ucisik, et al.
Journal of Chemical Information and Modeling
|
May 27, 2024
Editorial: Machine Learning in Materials Science
Kenneth M Merz, Yee Siew Choong, Zoe Cournia, et al.
Journal of the American Chemical Society
|
February 27, 2018
Free-Energy-Based Protein Design: Re-Engineering Cellular Retinoic Acid Binding Protein II Assisted by the Moveable-Type Approach
Haizhen A Zhong, Elizabeth M Santos, Chrysoula Vasileiou, et al.
Drug Discovery Today
|
September 11, 2007
The role of quantum mechanics in structure-based drug design
Kaushik Raha, Martin B Peters, Bing Wang, et al.
Journal of the American Chemical Society
|
December 11, 2012
Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteins
Dhruva K Chakravorty, Trent M Parker, Alfredo J Guerra, et al.
Journal of Chemical Information and Modeling
|
December 31, 2020
Editorial: Method and Data Sharing and Reproducibility of Scientific Results
Kenneth M Merz, Rommie Amaro, Zoe Cournia, et al.
Journal of Chemical Theory and Computation
|
July 31, 2024
Simulating Metal-Imidazole Complexes
Zhen Li, Subhamoy Bhowmik, Luca Sagresti, et al.
Journal of Computational Chemistry
|
May 10, 2012
Comment on "A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation"
Benjamin P Roberts, Gustavo M Seabra, Adrian E Roitberg, et al.
Journal of Chemical Theory and Computation
|
August 18, 2022
JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields
Mehmet Cagri Kaymak, Ali Rahnamoun, Kurt A O'Hearn, et al.
ACS Central Science
|
April 8, 2017
The Ecstasy and Agony of Assay Interference Compounds
Courtney Aldrich, Carolyn Bertozzi, Gunda I Georg, et al.
Page
of 34