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Journal of Chemical Theory and Computation
|
January 13, 2017
An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches
Jing Huang, Ye Mei, Gerhard König, et al.
Molecular Pharmaceutics
|
July 8, 2021
Kinetic Modeling of API Oxidation: (1) The AIBN/H<sub>2</sub>O/CH<sub>3</sub>OH Radical "Soup"
Alon Grinberg Dana, Haoyang Wu, Duminda S Ranasinghe, et al.
Journal of Chemical Theory and Computation
|
August 12, 2017
Machine Learning Force Field Parameters from Ab Initio Data
Ying Li, Hui Li, Frank C Pickard, et al.
Journal of Chemical Theory and Computation
|
July 24, 2023
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach
Hannah M Baumann, Eric Dybeck, Christopher L McClendon, et al.
Journal of Computer-Aided Molecular Design
|
September 1, 2016
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
Gerhard König, Frank C Pickard, Jing Huang, et al.
Molecular Pharmaceutics
|
July 25, 2024
Tale of Two Polymorphs: Investigating the Structural Differences and Dynamic Relationship between Nirmatrelvir Solid Forms (Paxlovid)
Maryam Sadat Sadeghi, Rui Guo, Michael A Bellucci, et al.
Journal of Chemical Theory and Computation
|
December 29, 2023
Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation
Bai Xue, Qingyi Yang, Qiaochu Zhang, et al.
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Search research articles
Search
Showing results (51-60 of 57) with videos related to
Sort By:
Page
of 6
You have reached the last page of results.
This site can display upto 57 results.
Journal of Chemical Theory and Computation
|
January 13, 2017
An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches
Jing Huang, Ye Mei, Gerhard König, et al.
Molecular Pharmaceutics
|
July 8, 2021
Kinetic Modeling of API Oxidation: (1) The AIBN/H<sub>2</sub>O/CH<sub>3</sub>OH Radical "Soup"
Alon Grinberg Dana, Haoyang Wu, Duminda S Ranasinghe, et al.
Journal of Chemical Theory and Computation
|
August 12, 2017
Machine Learning Force Field Parameters from Ab Initio Data
Ying Li, Hui Li, Frank C Pickard, et al.
Journal of Chemical Theory and Computation
|
July 24, 2023
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach
Hannah M Baumann, Eric Dybeck, Christopher L McClendon, et al.
Journal of Computer-Aided Molecular Design
|
September 1, 2016
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
Gerhard König, Frank C Pickard, Jing Huang, et al.
Molecular Pharmaceutics
|
July 25, 2024
Tale of Two Polymorphs: Investigating the Structural Differences and Dynamic Relationship between Nirmatrelvir Solid Forms (Paxlovid)
Maryam Sadat Sadeghi, Rui Guo, Michael A Bellucci, et al.
Journal of Chemical Theory and Computation
|
December 29, 2023
Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation
Bai Xue, Qingyi Yang, Qiaochu Zhang, et al.
Page
of 6