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ABSTRACT Computational docking and virtual screening are two main important methods employed in structure‐based drug design. Unlike the traditional approach that allows docking of a flexible ligand against a handful of receptor structures, receptor flexibility has now been appreciated and...
ABSTRACT Mixed‐solvent molecular dynamics (MixMD) simulations use full protein flexibility and competition between water and small organic probes to achieve accurate hot‐spot mapping on protein surfaces. In this study, we improved MixMD using human immunodeficiency virus type‐1 protease...
ABSTRACT Protein–ligand binding accompanies changes in the surrounding electrostatic environments of the two binding partners and may lead to changes in protonation upon binding. In cases where the complex formation results in a net transfer of protons, the binding process is pH‐dependent....
ABSTRACT Despite the immense importance of cation–π interactions prevailing in bispyridinium drug acetylcholinesterase (AChE) complexes, a precise description of cation–π interactions at molecular level has remained elusive. Here, we consider a bispyridinium drug, namely, ortho‐7 in three...
ABSTRACT Cancer is a class of highly complex diseases involving multiple genes and multiple cross‐talks between signaling networks. Cancer cells may be developed from inherited defects or acquired damages of DNA. However, many cancers are resistant to treatment, and metastasis of cancers makes...
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