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在“Elsevier电子期刊”中，命中：20条，耗时：小于0.01 秒

1.Molecular dynamics simulations reveal the allosteric effect of F1174C resistance mutation to ceritinib in ALK-associated lung cancer

作者：Zhong Ni^a ; ^{nizhong@ujs.edu.cn} ; Xiting Wang^a ; Tianchen Zhang^b ; Rong Zhong Jin^c ; ^{rongzhongjin_1980@163.com}

关键词：ALK ; Drug-resistance mutation ; MD simulations ; MM/GBSA ; Allostery ; P-loop

刊名：Computational Biology and Chemistry

出版年：2016

2.Two novel antimicrobial defensins from rice identified by gene coexpression network analyses

关键词：AMP ; antimicrobial peptide ; BSA ; bovine serum albumin ; CRP ; cysteine rich peptide ; DEF ; defensin ; DEFL ; defensin-like ; GST ; glutathione S-transferase ; MIC ; minimum inhibitory concentration ; MS ; mass spectrometry ; MM/PBSA ; molecular mechanics/Poisson-Boltzmann surface area ; MM/GBSA ; molecular mechanics/generalized Born and surface area ; LTP ; lipid transfer protein ; PCR ; polymerase chain reaction ; PDA ; potato dextrose agar ; SDS-PAGE ; sodium dodecyl sulfate polyacrylamide gel electrophoresis ; THION

刊名：Peptides

出版年：2016

3.Investigating molecular dynamics-guided lead optimization of EGFR inhibitors

作者：Martin J. Lavecchia^a ; ^&dagger ; ; Raimon Puig de la Bellacasa^b ; ^&dagger ; ; José ; I. Borrell^b ; Claudio N. Cavasotto^a ; ^{cnc@cavasotto-lab.net" class="auth_mail" title="E-mail the corresponding author} ; ^{ccavasotto@ibioba-mpsp-conicet.gov.ar" class="auth_mail" title="E-mail the corresponding author}

关键词：EGFR ; epidermal growth factor receptor ; MD ; molecular dynamics ; MM/GBSA ; molecular mechanics/generalized born surface area ; MM/PBSA ; molecular mechanics/Poisson&ndash ; Boltzmann surface area ; TK ; tyrosine kinase ; GAFF ; generalized amber force field ; SASA ; solvent-accessible surface area ; TKI ; tyrosine kinase inhibitor ; PDB ; Protein data bank

刊名：Bioorganic & Medicinal Chemistry

出版年：2016

4.Revealing the molecular mechanism of different residence times of ERK2 inhibitors via binding free energy calculation and unbinding pathway analysis

作者：Yuzhen Niu^a ; Dabo Pan^a ; Yongjiu Yang^a ; Huanxiang Liu^b ; Xiaojun Yao^a ; ^c ; ^{xjyao@lzu.edu.cn}

关键词：ERK2 kinase inhibitor ; Residence time ; ABF simulation ; SMD simulation ; Unbinding mechanism

刊名：Chemometrics and Intelligent Laboratory Systems

出版年：2016

5.Computational study on the drug resistance mechanism of hepatitis C virus NS5B RNA-dependent RNA polymerase mutants to BMS-791325 by molecular dynamics simulation and binding free energy calculations

作者：Dabo Pan^a ; Yuzhen Niu^a ; Weiwei Xue^a ; Qifeng Bai^a ; Huanxiang Liu^b ; Xiaojun Yao^a ; ^c ; ^{xjyao@lzu.edu.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：Drug resistance mechanism ; Hepatitis C Virus NS5B RNA-dependent RNA polymerase ; BMS-791325 ; Molecular dynamics simulation ; Binding free energy calculations

刊名：Chemometrics and Intelligent Laboratory Systems

出版年：2016

6.Assessment of molecular binding of Hoechst 33258 analogues into DNA using docking and MM/GBSA approach

作者：Upasana IssarAuthor Vitae ; Tripti KumariAuthor Vitae ; Rita Kakkar ; ^{rkakkar@chemistry.du.ac.in" class="auth_mail" title="E-mail the corresponding author}Author Vitae

关键词：Hoechst 33248 ; Minor grove binder ; Combinatorial design ; Docking ; Interaction energies

刊名：Journal of Computational Science

出版年：2015

7.Inhibition of 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis: In silico screening and in聽vitro validation

作者：Christy Rosaline Nirmal ; Rathankar Rao ; Waheeta Hopper ; ^{hod.bioinfo@ktr.srmuniv.ac.in" class="auth_mail" title="E-mail the corresponding author}

关键词：mtDAH7Ps ; Mycobacterium tuberculosis ; E-pharmacophore model ; IC50 ; Molecular dynamics

刊名：European Journal of Medicinal Chemistry

出版年：2015

8.Insight into the structural mechanism for PKB伪 allosteric inhibition by molecular dynamics simulations and free energy calculations

作者：Shi-Feng Chen ; Yang Cao ; Shuang Han ; Jian-Zhong Chen

关键词：PKB/Akt ; protein kinase B ; MD ; molecular dynamics ; PI3K ; phosphatidylinostiol-3-kinase ; PDK1 ; 3&prime ; -phosphoinositide-dependent kinase-1 ; PTEN ; phosphatase and tensin homolog ; MM/PBSA ; molecular mechanics/Poisson Boltzmann surface area ; MM/GBSA ; molecular mechanics/generalized Born surface area ; PH ; pleckstrin homology ; RMSD ; root-mean-square deviations ; SMD ; steered molecular dynamics

刊名：Journal of Molecular Graphics and Modelling

出版年：March, 2014

9.The competitive binding between inhibitors and substrates of HCV NS3/4A protease: A general mechanism of drug resistance

作者：Yan Guan^a ; Huiyong Sun^a ; Youyong Li^a ; Peichen Pan^a ; Dan Li^b ; Tingjun Hou^a ; ^b ; ^{tingjunhou@hotmail.com" class="auth_mail} ; ^{tingjunhou@zju.edu.cn" class="auth_mail}

关键词：HCV ; Drug resistance ; Molecular dynamics ; MM/GBSA ; Substrate envelope hypothesis

刊名：Antiviral Research

出版年：March, 2014

10.Insights into susceptibility of antiviral drugs against the E119G mutant of 2009 influenza A (H1N1) neuraminidase by molecular dynamics simulations and free energy calculations

作者：Peichen Pan ; Lin Li ; Youyong Li ; Dan Li ; Tingjun Hou

关键词：Influenza viruses ; H1N1 ; Neuraminidase inhibitors ; Drug resistance ; Molecular dynamics simulations ; MM/GBSA

刊名：Antiviral Research

出版年：November, 2013

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