Human IgG1 Fc pH-dependent optimization from a constant pH molecular dynamics simulation analysis
نویسندگان
چکیده
منابع مشابه
Constant-pH Hybrid Nonequilibrium Molecular Dynamics–Monte Carlo Simulation Method
A computational method is developed to carry out explicit solvent simulations of complex molecular systems under conditions of constant pH. In constant-pH simulations, preidentified ionizable sites are allowed to spontaneously protonate and deprotonate as a function of time in response to the environment and the imposed pH. The method, based on a hybrid scheme originally proposed by H. A. Stern...
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An extension of the constant pH method originally implemented by Mongan et al. (J. Comput. Chem.2004, 25, 2038-2048) is proposed in this study. This adapted version of the method couples the constant pH methodology with the enhanced sampling technique of accelerated molecular dynamics, in an attempt to overcome the sampling issues encountered with current standard constant pH molecular dynamics...
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pH is an important parameter in condensed-phase systems, because it determines the protonation state of titratable groups and thus influences the structure, dynamics, and function of molecules in solution. In most force field simulation protocols, however, the protonation state of a system (rather than its pH) is kept fixed and cannot adapt to changes of the local environment. Here, we present ...
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ژورنال
عنوان ژورنال: RSC Advances
سال: 2020
ISSN: 2046-2069
DOI: 10.1039/c9ra10712f