Showing results (1-10 of 855) with videos related to
Sort By:
Pageof 86
The Journal of Physical Chemistry. A|December 4, 2024
How Accurate Are QM/MM Models?Junming Ho, Haibo Yu, Yihan Shao, et al.The Journal of Physical Chemistry. A|June 28, 2019
Are Explicit Solvent Models More Accurate than Implicit Solvent Models? A Case Study on the Menschutkin ReactionJunbo Chen, Yihan Shao, Junming HoThe Journal of Physical Chemistry. B|October 27, 2022
Predicting Solvent Effects on SN2 Reaction Rates: Comparison of QM/MM, Implicit, and MM Explicit Solvent ModelsMackenzie Taylor, Haibo Yu, Junming HoPhysical Chemistry Chemical Physics : PCCP|February 6, 2020
How accurate are approximate quantum chemical methods at modelling solute-solvent interactions in solvated clusters?Junbo Chen, Bun Chan, Yihan Shao, et al.The Journal of Physical Chemistry. A|February 9, 2021
Accuracy of DLPNO-CCSD(T): Effect of Basis Set and System SizeIsolde Sandler, Junbo Chen, Mackenzie Taylor, et al.The Journal of Physical Chemistry. B|August 6, 2021
On the Accuracy of QM/MM Models: A Systematic Study of Intramolecular Proton Transfer Reactions of Amino Acids in WaterJunbo Chen, Jin Kato, Jason B Harper, et al.Journal of Computer-Aided Molecular Design|March 17, 2023
MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4ZnMackenzie Taylor, Junming HoMolecules (Basel, Switzerland)|September 29, 2018
Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid ClustersJunming Ho, Yihan Shao, Jin KatoThe Journal of Physical Chemistry. B|January 28, 2025
Predicting Carbonic Anhydrase Binding Affinity: Insights from QM Cluster ModelsMackenzie Taylor, Haedam Mun, Junming HoJournal of Chemical Theory and Computation|August 11, 2022
Improving the Accuracy of Quantum Mechanics/Molecular Mechanics (QM/MM) Models with Polarized Fragment ChargesJunbo Chen, Jason B Harper, Junming HoPageof 86