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Current Opinion in Drug Discovery & Development
|
May 30, 2006
Quantum mechanics in structure-based drug design
Martin B Peters, Kaushik Raha, Kenneth M Merz
Journal of Medicinal Chemistry
|
September 18, 2007
A critical assessment of the performance of protein-ligand scoring functions based on NMR chemical shift perturbations
Bing Wang, Lance M Westerhoff, Kenneth M Merz
The Journal of Physical Chemistry. A
|
August 21, 2009
Assessment of the "6-31+G** + LANL2DZ" mixed basis set coupled with density functional theory methods and the effective core potential: prediction of heats of formation and ionization potentials for first-row-transition-metal complexes
Yue Yang, Michael N Weaver, Kenneth M Merz
Journal of the American Chemical Society
|
March 7, 2020
Thermodynamics of Transition Metal Ion Binding to Proteins
Lin Frank Song, Arkajyoti Sengupta, Kenneth M Merz
Journal of Chemical Information and Modeling
|
March 3, 2020
JCIM Special Issue on Generative Models for Molecular Design
Kenneth M Merz, Gianni De Fabritiis, Guowei Wei
Journal of Chemical Information and Modeling
|
August 31, 2022
Editorial on Machine Learning
Guo-Wei Wei, Feng Zhu, Kenneth M Merz
Journal of Chemical Theory and Computation
|
June 20, 2020
Pair Potentials as Machine Learning Features
Jun Pei, Lin Frank Song, Kenneth M Merz
Biochemistry
|
June 10, 2015
Effect of 10.5 M Aqueous Urea on Helicobacter pylori Urease: A Molecular Dynamics Study
Mona S Minkara, Michael N Weaver, Kenneth M Merz
Journal of Chemical Theory and Computation
|
September 11, 2025
Simulating Metal Complex Formation and Ligand Exchange: Unraveling the Interplay between Entropy, Kinetics, and Mechanisms on the Chelate Effect
Luca Sagresti, Luca Benedetti, Kenneth M Merz, et al.
Journal of Chemical Theory and Computation
|
April 3, 2025
Ion-Induced Dipole Interactions Matter in Metadynamics Simulation of Transition Metal Ion Transporters
Majid Jafari, Luca Sagresti, Jian Hu, et al.
Page
of 34
Search research articles
Search
Showing results (111-120 of 332) with videos related to
Sort By:
Page
of 34
Current Opinion in Drug Discovery & Development
|
May 30, 2006
Quantum mechanics in structure-based drug design
Martin B Peters, Kaushik Raha, Kenneth M Merz
Journal of Medicinal Chemistry
|
September 18, 2007
A critical assessment of the performance of protein-ligand scoring functions based on NMR chemical shift perturbations
Bing Wang, Lance M Westerhoff, Kenneth M Merz
The Journal of Physical Chemistry. A
|
August 21, 2009
Assessment of the "6-31+G** + LANL2DZ" mixed basis set coupled with density functional theory methods and the effective core potential: prediction of heats of formation and ionization potentials for first-row-transition-metal complexes
Yue Yang, Michael N Weaver, Kenneth M Merz
Journal of the American Chemical Society
|
March 7, 2020
Thermodynamics of Transition Metal Ion Binding to Proteins
Lin Frank Song, Arkajyoti Sengupta, Kenneth M Merz
Journal of Chemical Information and Modeling
|
March 3, 2020
JCIM Special Issue on Generative Models for Molecular Design
Kenneth M Merz, Gianni De Fabritiis, Guowei Wei
Journal of Chemical Information and Modeling
|
August 31, 2022
Editorial on Machine Learning
Guo-Wei Wei, Feng Zhu, Kenneth M Merz
Journal of Chemical Theory and Computation
|
June 20, 2020
Pair Potentials as Machine Learning Features
Jun Pei, Lin Frank Song, Kenneth M Merz
Biochemistry
|
June 10, 2015
Effect of 10.5 M Aqueous Urea on Helicobacter pylori Urease: A Molecular Dynamics Study
Mona S Minkara, Michael N Weaver, Kenneth M Merz
Journal of Chemical Theory and Computation
|
September 11, 2025
Simulating Metal Complex Formation and Ligand Exchange: Unraveling the Interplay between Entropy, Kinetics, and Mechanisms on the Chelate Effect
Luca Sagresti, Luca Benedetti, Kenneth M Merz, et al.
Journal of Chemical Theory and Computation
|
April 3, 2025
Ion-Induced Dipole Interactions Matter in Metadynamics Simulation of Transition Metal Ion Transporters
Majid Jafari, Luca Sagresti, Jian Hu, et al.
Page
of 34