Estimation of Protein–Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
نویسندگان
چکیده
منابع مشابه
On multiscale non-equilibrium molecular dynamics simulations
In this work, we set forth a multiscale non-equilibrium molecular dynamics (MS-NEMD) model. The main objectives of MS-NEMD model are: (1) establishing a rigorous NEMD that provides direct threedimensional simulations of thermal–mechanical motions at atomistic scale, and (2) providing a general computational paradigm for non-equilibrium multiscale simulations. The proposed MS-NEMD combines a coa...
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Drug discovery is expensive and high-risk. Its main reasons of failure are lack of efficacy and toxicity of a drug candidate. Binding affinity for the biological target has been usually considered one of the most relevant figures of merit to judge a drug candidate along with bioavailability, selectivity and metabolic properties, which could depend on off-target interactions. Nevertheless, affin...
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This Article contains an error in Fig. 1: in panel C groups R2 of compounds 4g and 4h were incorrectly stated as OH. The correct Fig. 1 appears below.
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2019
ISSN: 1549-9596,1549-960X
DOI: 10.1021/acs.jcim.9b00592