Towards understanding the unbound state of drug compounds: Implications for the intramolecular reorganization energy upon binding.
作者： Nicolas Foloppe , I-Jen Chen
DOI: 10.1016/J.BMC.2016.03.022
关键词: Conformational isomerism 、 Solvation 、 Drug discovery 、 Intramolecular force 、 Molecular dynamics 、 Small Molecule Libraries 、 Chemistry 、 Computational chemistry 、 Pharmacophore 、 Molecular recognition
摘要: … Thus, the GlobMin_GBs and MD concord regarding the presence of an intramolecular hydrogen-bond stabilizing a compact conformation for unbound Melagatran in aqueous solution. …
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