title: Drug design benefits from molecular dynamics: some examples.
abstract: With the increasing application of various computer techniques in new drug development, molecular dynamics (MD) simulation, as a promising tool for rational drug design, is playing a more and more vital role. In this review, we initially give a brief recapitulation of relevant basic MD theories, followed by an additional introduction of the current state-of-the-art MD methodologies, mainly involving steered molecular dynamics (SMD) and constant pH molecular dynamics (CpHMD). Both of the methods extend research field of conventional MD simulations. In the end, some interesting examples using these latest MD approaches are also presented to demonstrate their practicability and validity for the study on the ligand-receptor interaction.
authors.forename: Ji-Long
authors.initials: JL
authors.lastname: Zhang
authors.forename: Qing-Chuan
authors.initials: QC
authors.lastname: Zheng
authors.forename: Wen-Ting
authors.initials: WT
authors.lastname: Chu
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China. zhengqc@jlu.edu.cn.
authors.forename: Hong-Xing
authors.initials: HX
authors.lastname: Zhang
mesh_terms: D000818:Animals; D015195:Drug Design; D006801:Humans; D006863:Hydrogen-Ion Concentration; D008024:Ligands; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D011485:Protein Binding
chemical_list: D008024:Ligands