computational studies of difference in binding modes of peptide and non-peptide inhibitors to mdm2mdmx based on molecular dynamics simulations绑定模式计算的研究不同肽和non-peptide抑制剂mdm2mdmx基于分子动力学模拟.pdfVIP

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computational studies of difference in binding modes of peptide and non-peptide inhibitors to mdm2mdmx based on molecular dynamics simulations绑定模式计算的研究不同肽和non-peptide抑制剂mdm2mdmx基于分子动力学模拟.pdf

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computational studies of difference in binding modes of peptide and non-peptide inhibitors to mdm2mdmx based on molecular dynamics simulations绑定模式计算的研究不同肽和non-peptide抑制剂mdm2mdmx基于分子动力学模拟

Int. J. Mol. Sci. 2012, 13, 2176-2195; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Computational Studies of Difference in Binding Modes of Peptide and Non-Peptide Inhibitors to MDM2/MDMX Based on Molecular Dynamics Simulations Jianzhong Chen 1,2, Dinglin Zhang 1, Yuxin Zhang 1 and Guohui Li 1,* 1 Laboratory of Molecular Modeling and Design, State Kay Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116011, China; E-Mails: chenjianzhong1970@163.com (J.C.); dlzhang@ (D.Z.); zy (Y.Z.) 2 Department of Mathematics and Physics, Shandong Jiaotong University, Jinan 250031, China * Author to whom correspondence should be addressed; E-Mail: ghli@; Tel.: +86-0411 Fax: +86-0411 Received: 19 December 2011; in revised form: 4 January 2012 / Accepted: 9 January 2012 / Published: 17 February 2012 Abstract: Inhibition of p53-MDM2/MDMX interaction is considered to be a promising strategy for anticancer drug design to activate wild-type p53 in tumors. We carry out molecular dynamics (MD) simulations to study the binding mechanisms of peptide and non-peptide inhibitors to MDM2/MDMX. The rank of binding free energies calculated by molecular mechanics generalized Born surface area (MM-GBSA) method agrees with one of the experimental values. The result