Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics
نویسندگان
چکیده
منابع مشابه
Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics
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: Journal of Chemical Theory and Computation
سال: 2010
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct9005294