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Molecular Simulation Volume 40, 2014 - Issue 14
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Molecular dynamics simulation, binding free energy calculation and molecular docking of human D-amino acid oxidase (DAAO) with its inhibitors

Kanin WichapongDepartment of Chemistry, Faculty of Science, Chulalongkorn University, Patumwan, Bangkok10330, Thailand
,
Arthit NueangaudomDepartment of Chemistry, Faculty of Science, Chulalongkorn University, Patumwan, Bangkok10330, Thailand
,
Somsak PianwanitDepartment of Chemistry, Faculty of Science, Chulalongkorn University, Patumwan, Bangkok10330, Thailand
,
Fumio TanakaDepartment of Chemistry, Faculty of Science, Chulalongkorn University, Patumwan, Bangkok10330, Thailand
&
Sirirat KokpolDepartment of Chemistry, Faculty of Science, Chulalongkorn University, Patumwan, Bangkok10330, ThailandCorrespondence[email protected]
Pages 1167-1189 | Received 17 Jun 2013, Accepted 03 Oct 2013, Published online: 13 Jan 2014

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Kun Sha & Wei Cao. (2015) Structural and energetic insight into the isoform-selective inhibitors of tumour marker Hsp90 against Grp94. Molecular Simulation 41:18, pages 1553-1561.
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Mayasah Al-Nema, Anand Gaurav, Vannajan Sanghiran Lee, Baskaran Gunasekaran, Ming Tatt Lee & Patrick Okechukwu. (2021) Identification of dual inhibitor of phosphodiesterase 1B/10A using structure-based drug design approach. Journal of Molecular Liquids 342, pages 117485.
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Kalyanasundaram Subramanian, Artur Góra, Ruud Spruijt, Karolina Mitusińska, Maria Suarez-Diez, Vitor Martins dos Santos & Peter J. Schaap. (2018) Modulating D-amino acid oxidase (DAAO) substrate specificity through facilitated solvent access. PLOS ONE 13:6, pages e0198990.
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Ping Ping Qian, Shuai Wang, Kai Rui Feng & Yu Jie Ren. (2018) Molecular modeling studies of 1,2,4-triazine derivatives as novel h-DAAO inhibitors by 3D-QSAR, docking and dynamics simulations. RSC Advances 8:26, pages 14311-14327.
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Gianluca Molla. (2017) Competitive Inhibitors Unveil Structure/Function Relationships in Human D-Amino Acid Oxidase. Frontiers in Molecular Biosciences 4.
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Asfarina Amir-Hassan, Vannajan Sanghiran Lee, Aida Baharuddin, Shatrah Othman, Yongtao Xu, Meilan Huang, Rohana Yusof, Noorsaadah Abd. Rahman & Rozana Othman. (2017) Conformational and energy evaluations of novel peptides binding to dengue virus envelope protein. Journal of Molecular Graphics and Modelling 74, pages 273-287.
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