نتایج جستجو برای: molecular mechanics
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The purpose of this paper is 2-fold. First, we present several extensions to the ONIOM(QM:MM) scheme. In its original formulation, the electrostatic interaction between the regions is included at the classical level. Here we present the extension to electronic embedding. We show how the behavior of ONIOM with electronic embedding can be more stable than QM/MM with electronic embedding. We also ...
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations indicate that the reaction of native HEWL with its natural substrate involves a covalent intermediate, in contrast to the 'textbook' mechanism for this seminal enzyme.
in this study, geometrical optimizations of clonidine drug were carried out with the hf/6-31g basissets .then, drug was put covalently to carbon nanocone with (5, 1) structure and a length of 150a. weuse chem office software and hyper chem at the end data will be presented as tables and figs.simulation was done in mm+, amber and opls force fields by monte carlo method. threeimportant energy par...
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