Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Timothy Giese"'
Publikováno v:
Journal of Chemical Theory and Computation. 19:1261-1275
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::27d89836719a806bbd57b715486df3b3
https://doi.org/10.1021/acs.jctc.2c01172
https://doi.org/10.1021/acs.jctc.2c01172
Publikováno v:
Journal of Chemical Theory and Computation. 18:4304-4317
We present a fast, accurate, and robust approach for determination of free energy profiles and kinetic isotope effects for RNA 2'-O-transphosphorylation reactions with inclusion of nuclear quantum effects. We apply a deep potential range correction (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18c8a28d9fcc79456e05972a23c791da
https://doi.org/10.1021/acs.jctc.2c00151
https://doi.org/10.1021/acs.jctc.2c00151
Publikováno v:
Journal of chemical information and modeling. 62(23)
We report an automated workflow for production free-energy simulation setup and analysis (ProFESSA) using the GPU-accelerated AMBER free-energy engine with enhanced sampling features and analysis tools, part of the AMBER Drug Discovery Boost package
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bcb101dae964ef5da4637246715c628c
https://pubmed.ncbi.nlm.nih.gov/36450130
https://pubmed.ncbi.nlm.nih.gov/36450130
Publikováno v:
The journal of physical chemistry. A. 126(45)
We describe the generalized weighted thermodynamic perturbation (gwTP) method for estimating the free energy surface of an expensive "high-level" potential energy function from the umbrella sampling performed with multiple inexpensive "low-level" ref
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19560e583751dc8455de6c6c1a495a3f
https://pubmed.ncbi.nlm.nih.gov/36301936
https://pubmed.ncbi.nlm.nih.gov/36301936
Publikováno v:
The Journal of Chemical Physics. 158:124110
Modern semiempirical electronic structure methods have considerable promise in drug discovery as universal “force fields” that can reliably model biological and drug-like molecules, including alternative tautomers and protonation states. Herein,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3b533c7a1d0c248275e00865201be52b
https://doi.org/10.1063/5.0139281
https://doi.org/10.1063/5.0139281
