Výsledky vyhledávání - "Patrick G. Sahrmann"

Centroid Molecular Dynamics Can Be Greatly Accelerated through Neural Network Learned Centroid Forces Derived from Path Integral Molecular Dynamics

Autor: Timothy D. Loose, Patrick G. Sahrmann, Gregory A. Voth

Publikováno v: Journal of Chemical Theory and Computation. 18:5856-5863

For nearly the past 30 years, Centroid Molecular Dynamics (CMD) has proven to be a viable classical-like phase space formulation for the calculation of quantum dynamical properties. However, calculation of the centroid effective force remains a signi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9bce9336ee626eefdb54096c6c182b04
https://doi.org/10.1021/acs.jctc.2c00706

Zobrazit plný text záznamu

Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models Through Virtual Particles

Autor: Patrick G. Sahrmann, Timothy D. Loose, Aleksander E. P. Durumeric, Gregory A. Voth

Coarse-grained (CG) models parameterized using atomistic reference data, i.e., 'bottom up' CG models, have proven useful in the study of biomolecules and other soft matter. However, the construction of highly accurate, low resolution CG models of bio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f02cbe7215e6d0d13a591beabcb41b6d

Zobrazit plný text záznamu

MRP.py: A Parametrizer of Post-Translationally Modified Residues

Autor: Douglas C. Goodwin, Steven O. Mansoorabadi, Patrick H. Donnan, Patrick G. Sahrmann, Kenneth M. Merz

Publikováno v: Journal of chemical information and modeling. 60(10)

MRP.py is a Python-based parametrization program for covalently modified amino acid residues for molecular dynamics simulations. Charge derivation is performed via an RESP charge fit, and force constants are obtained through rewriting of either prote

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3b0e7b3fbfcd9a494f538c1869102b9
https://pubmed.ncbi.nlm.nih.gov/32672967

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání