Zobrazeno 1 - 3
of 3
pro vyhledávání: '"João Morado"'
Autor:
João Morado, Paul N. Mortenson, J. Willem M. Nissink, Jonathan W. Essex, Chris-Kriton Skylaris
Publikováno v:
Journal of Chemical Information and Modeling. 63:2810-2827
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d81d1bf17c4fa8245227450c823575ba
https://doi.org/10.1021/acs.jcim.2c01510
https://doi.org/10.1021/acs.jcim.2c01510
Autor:
Richard A. Ward, Marcel L. Verdonk, Paul N. Mortenson, João Morado, Jonathan W. Essex, Chris-Kriton Skylaris
Publikováno v:
Journal of Chemical Information and Modeling. 61:2026-2047
The ensemble of structures generated by molecular mechanics (MM) simulations is determined by the functional form of the force field employed and its parameterization. For a given functional form, the quality of the parameterization is crucial and wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d253adcbb1c78f7b34884ca6f46327a9
https://doi.org/10.1021/acs.jcim.0c01444
https://doi.org/10.1021/acs.jcim.0c01444
Autor:
João Morado, Marcel L. Verdonk, Jonathan W. Essex, Richard A. Ward, J. Willem M. Nissink, Chris-Kriton Skylaris, Paul N. Mortenson
Publikováno v:
Journal of chemical theory and computation. 17(11)
Conformational analysis is of paramount importance in drug design: it is crucial to determine pharmacological properties, understand molecular recognition processes, and characterize the conformations of ligands when unbound. Molecular Mechanics (MM)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ded4494aa32bbd7597ac3b73d780dc5
https://pubmed.ncbi.nlm.nih.gov/34644088
https://pubmed.ncbi.nlm.nih.gov/34644088