Timothy J. Giese, Ph.D.
Affiliations: | 2005 | University of Minnesota, Twin Cities, Minneapolis, MN |
Area:
Physical Chemistry, Molecular PhysicsGoogle:
"Timothy Giese"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| Darrin M. York | grad student | 2005 | UMN | |
| (Development and validation of new-generation molecular mechanical force fields and semiempirical Hamiltonians.) | ||||
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Publications
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| Giese TJ, Ekesan Ş, McCarthy E, et al. (2024) Surface-Accelerated String Method for Locating Minimum Free Energy Paths. Journal of Chemical Theory and Computation |
| Case DA, Aktulga HM, Belfon K, et al. (2023) AmberTools. Journal of Chemical Information and Modeling. 63: 6183-6191 |
| Giese TJ, York DM. (2023) Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations. The Journal of Chemical Physics. 158 |
| McCarthy E, Ekesan Ş, Giese TJ, et al. (2023) Catalytic mechanism and pH dependence of a methyltransferase ribozyme (MTR1) from computational enzymology. Nucleic Acids Research |
| Zeng J, Tao Y, Giese TJ, et al. (2023) Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states. The Journal of Chemical Physics. 158: 124110 |
| Weissman B, Ekesan Ş, Lin HC, et al. (2023) Dissociative Transition State in Hepatitis Delta Virus Ribozyme Catalysis. Journal of the American Chemical Society |
| Zeng J, Tao Y, Giese TJ, et al. (2023) QDπ: A Quantum Deep Potential Interaction Model for Drug Discovery. Journal of Chemical Theory and Computation |
| Tsai HC, Lee TS, Ganguly A, et al. (2023) AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways. Journal of Chemical Theory and Computation |
| Ganguly A, Tsai HC, Fernández-Pendás M, et al. (2022) AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA). Journal of Chemical Information and Modeling |
| Giese TJ, Zeng J, York DM. (2022) Multireference Generalization of the Weighted Thermodynamic Perturbation Method. The Journal of Physical Chemistry. A |