Articoli con mandati relativi all'accesso pubblico - Kenneth M. Merz Jr.Ulteriori informazioni
Non disponibili pubblicamente: 14
Evolution of alchemical free energy methods in drug discovery
LF Song, KM Merz Jr
Journal of Chemical Information and Modeling 60 (11), 5308-5318, 2020
Mandati: US National Institutes of Health
Accurate assessment of the strain energy in a protein‐bound drug using QM/MM X‐ray refinement and converged quantum chemistry
Z Fu, X Li, KM Merz Jr
Journal of computational chemistry 32 (12), 2587-2597, 2011
Mandati: US National Institutes of Health
Acceleration of high angular momentum electron repulsion integrals and integral derivatives on graphics processing units
Y Miao, KM Merz Jr
Journal of chemical theory and computation 11 (4), 1449-1462, 2015
Mandati: US National Institutes of Health
Detailed potential of mean force studies on host–guest systems from the SAMPL6 challenge
LF Song, N Bansal, Z Zheng, KM Merz
Journal of computer-aided molecular design 32, 1013-1026, 2018
Mandati: US National Institutes of Health
A Combined QM/MM Poisson− Boltzmann Approach
SA Hayik, N Liao, KM Merz Jr
Journal of Chemical Theory and Computation 4 (8), 1200-1207, 2008
Mandati: US National Institutes of Health
The role of molecular dynamics potential of mean force calculations in the investigation of enzyme catalysis
Y Yang, L Pan, FC Lightstone, KM Merz Jr
Methods in enzymology 577, 1-29, 2016
Mandati: US Department of Energy, US National Institutes of Health
Models for the metal transfer complex of the N-terminal region of CusB and CusF
MN Ucisik, DK Chakravorty, KM Merz Jr
Biochemistry 54 (27), 4226-4235, 2015
Mandati: US National Institutes of Health
Accurate Metal–Imidazole Interactions
Z Li, LF Song, G Sharma, B Koca Fındık, KM Merz Jr
Journal of Chemical Theory and Computation 19 (2), 619-625, 2022
Mandati: US National Institutes of Health
Studying allosteric regulation in metal sensor proteins using computational methods
DK Chakravorty, KM Merz Jr
Advances in protein chemistry and structural biology 96, 181-218, 2014
Mandati: US National Institutes of Health
Mechanism of formation of the nonstandard product in the prenyltransferase reaction of the G115T mutant of FtmPT1: a case of reaction dynamics calling the shots?
LL Pan, LF Song, Y Miao, Y Yang, KM Merz Jr
Biochemistry 56 (24), 2995-3007, 2017
Mandati: US National Institutes of Health
Parameterization of a Dioxygen Binding Metal Site Using the MCPB. py Program
P Li, KM Merz
Structural Genomics: General Applications, 257-275, 2021
Mandati: US National Institutes of Health
Rapid and Automated Ab Initio Metabolite Collisional Cross Section Prediction from SMILES Input
S Das, L Dinpazhoh, KA Tanemura, KM Merz Jr
Journal of Chemical Information and Modeling 63 (16), 4995-5000, 2023
Mandati: US National Institutes of Health
Converging Interests: Chemoinformatics, History, and Bibliometrics
W Zhao, D Korobskiy, S Chandrasekharan, KM Merz Jr, G Chacko
Journal of Chemical Information and Modeling 60 (12), 5870-5872, 2020
Mandati: US National Institutes of Health
Getting zinc into and out of cells
G Sharma, M Jafari, KM Merz Jr
Methods in Enzymology 687, 263-278, 2023
Mandati: US National Institutes of Health
Disponibili pubblicamente: 101
Rational design of particle mesh Ewald compatible Lennard-Jones parameters for+ 2 metal cations in explicit solvent
P Li, BP Roberts, DK Chakravorty, KM Merz Jr
Journal of chemical theory and computation 9 (6), 2733-2748, 2013
Mandati: US National Institutes of Health
Structural survey of zinc-containing proteins and development of the zinc AMBER force field (ZAFF)
MB Peters, Y Yang, B Wang, L Fusti-Molnar, MN Weaver, KM Merz Jr
Journal of chemical theory and computation 6 (9), 2935-2947, 2010
Mandati: US National Institutes of Health
AmberTools
DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ...
Journal of chemical information and modeling 63 (20), 6183-6191, 2023
Mandati: US National Science Foundation, US National Institutes of Health, National …
Systematic parameterization of monovalent ions employing the nonbonded model
P Li, LF Song, KM Merz Jr
Journal of chemical theory and computation 11 (4), 1645-1657, 2015
Mandati: US National Institutes of Health
Assessment of the “6-31+ G**+ LANL2DZ” mixed basis set coupled with density functional theory methods and the effective core potential: prediction of heats of formation and …
Y Yang, MN Weaver, KM Merz Jr
The Journal of Physical Chemistry A 113 (36), 9843-9851, 2009
Mandati: US National Institutes of Health
Taking into account the ion-induced dipole interaction in the nonbonded model of ions
P Li, KM Merz Jr
Journal of chemical theory and computation 10 (1), 289-297, 2014
Mandati: US National Institutes of Health
Le informazioni sulla pubblicazione e sul finanziamento vengono stabilite automaticamente da un software