Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Leela S. Dodda"'
Publikováno v:
Journal of Chemical Information and Modeling. 59:1366-1381
Modern molecular mechanics force fields are widely used for modeling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. However, for molecules outside the training set, the parameters are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e7e1c4771ba66b04739c37f28102ae4
https://doi.org/10.1021/acs.jcim.8b00767
https://doi.org/10.1021/acs.jcim.8b00767
Publikováno v:
The Journal of Physical Chemistry B. 123:1741-1748
Non-nucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs), which bind to an allosteric site 10 −15Å from the polymerase active site, play a central role in anti-HIV chemotherapy. Though NNRTIs have been known for 30 years, the pathways by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71b8d6ac63b760429ef52293ecac5cae
https://doi.org/10.1021/acs.jpcb.8b10341
https://doi.org/10.1021/acs.jpcb.8b10341
Publikováno v:
Nucleic Acids Research
The accurate calculation of protein/nucleic acid–ligand interactions or condensed phase properties by force field-based methods require a precise description of the energetics of intermolecular interactions. Despite the progress made in force field
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be0c59414900ebb4af30d0349c67c5cf
https://doi.org/10.1093/nar/gkx312
https://doi.org/10.1093/nar/gkx312
Publikováno v:
Journal of chemical theory and computation. 11(9)
Partial atomic charges for neutral molecules from quantum mechanical calculations are typically scaled for use in molecular modeling of liquid-phase systems. Optimal scale factors of 1.14 for CM1A and 1.27 for CM5 charges were previously determined f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::83cb4e7d687a49454cc373bfe2df8367
https://pubmed.ncbi.nlm.nih.gov/26575922
https://pubmed.ncbi.nlm.nih.gov/26575922
Autor:
Leela S. Dodda, Upakarasamy Lourderaj
Publikováno v:
Physical Chemistry Chemical Physics. 15:17479
Study of the dynamics of H2CO confined within graphene sheets and sensing of H2CO by graphene require an analytic representation of the intermolecular potential between H2CO and graphene. To develop an intermolecular potential for H2CO interacting wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3ea68e269ecf7dde76970664a867da3
https://doi.org/10.1039/c3cp52388h
https://doi.org/10.1039/c3cp52388h