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在“SpringerLink电子期刊”中，命中：28条，耗时：小于0.01 秒

在所有数据库中总计命中：55条

1. Exploration of the binding properties of the human serum albumin sites with neurology drugs by docking and molecular dynamics simulation

作者： Fatemeh S. Alavi ; Rahim Ghadari ; Mansour Zahedi

关键词：Neurology drugs ; Human serum albumin ; Docking ; MD simulation ; MMGBSA ; Half ; life

刊名：Journal of the Iranian Chemical Society

出版年：2017

2. Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

作者： Majda Misini Ignjatović ; Octav Caldararu…

关键词：Ligand ; binding affinity ; Induced ; fit docking ; MM/GBSA ; QM/MM ; Big ; QM ; Free ; energy perturbation ; Continuum solvation ; Bennett acceptance ratio ; D3R grand challenge ; Blind ; test competition

刊名：Journal of Computer-Aided Molecular Design

出版年：2016

3. Molecular Dynamics Simulations of Ligand Recognition upon Binding Antithrombin: A MM/GBSA Approach

作者：Xiaohua Zhang (20)
Horacio P茅r茅z-S谩nchez (21)
Felice C. Lightstone (20)

20. Biosciences and Biotechnology Division ; Physical and Life Sciences Directorate ; Lawrence Livermore National Laboratory (LLNL) ; Livermore ; CA ; USA
21. Bioinformatics and High Performance Computing Research Group ; Department of Computer Science ; Universidad Cat贸lica San Antonio de Murcia (UCAM) ; Spain

关键词：MM/GBSA ; Molecular dynamics ; Binding Affinity ; Antithrombin ; Heparin

刊名：Lecture Notes in Computer Science

出版年：2015

4. Studying the binding mechanisms of veratryl alcohol to P. chrysosporium lignin peroxidase: insights from theoretical approaches

作者： Rodrigo Recabarren ; Isabel Fuenzalida-Valdivia…

关键词：Lignin ; degrading enzymes ; LiP ; Biotransformations ; Molecular dynamics ; MM/GBSA ; Value ; added products

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2016

5. Molecular docking and MM/GBSA integrated protocol for designing small molecule inhibitors against HIV-1 gp41

作者：Ramakrishna Munnaluri (1)
Sree Kanth Sivan (1)
Vijjulatha Manga (1)

1. Molecular Modeling and Medicinal Chemistry Group ; Department of Chemistry ; University College of Science ; Osmania University ; Hyderabad ; 500007 ; India

关键词：Glycoprotein 41 (gp41) ; Six ; helix bundle (6 ; HB) ; Extra precision (XP) docking ; Induced fit docking (IFD) ; QM ; polarized ligand docking (QPLD) ; Molecular mechanics/generalized born surface area (MM/GBSA)

刊名：Medicinal Chemistry Research

出版年：2015

6. Computational insights into the interaction mechanism of triazolyl substituted tetrahydrobenzofuran derivatives with H+,K+-ATPase at different pH

作者： Hua-Jun Luo ; Jun-Zhi Wang ; Nian-Yu Huang…

关键词：H+ ; K+ ; ATPase ; Potassium ; competitive acid blockers ; Induced ; fit docking ; Binding free energy ; Protonated form

刊名：Journal of Computer-Aided Molecular Design

出版年：2016

7. Role of R292K mutation in influenza H7N9 neuraminidase toward oseltamivir susceptibility: MD and MM/PB(GB)SA study

作者： Jiraphorn Phanich ; Thanyada Rungrotmongkol…

关键词：H7N9 influenza neuraminidase ; R292K mutant ; Molecular dynamics simulation ; MM/PB(GB)SA

刊名：Journal of Computer-Aided Molecular Design

出版年：2016

8. Ulcerogenicity devoid novel non-steroidal anti-inflammatory agents (NSAIDS): syntheses, computational studies, and activity of 5-aryliden-2-imino-4-thiazolidinones

作者： Neha Singh ; Avinash C. Tripathi ; Aseem Tewari ; Ravi Kumar…

关键词：NSAIDS ; 4 ; Thiazolidinones ; COX ; 2 inhibitors ; Glide ; XP docking ; MM/GBSA ; In silico ADME prediction

刊名：Medicinal Chemistry Research

出版年：2015

9. Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach

作者：Paulius Mikulskis (1)
Samuel Genheden (1)
Ulf Ryde (1)

关键词：Ligand ; binding affinities ; MM/GBSA ; Water displacement ; Water ; mediated binding ; Molecular dynamics ; Entropy

刊名：Journal of Molecular Modeling

出版年：2014

10. In silico identification of novel kinase inhibitors by targeting B-Rafv660e from natural products database

作者： Zi-jie Wang ; Zhi-ning Wan ; Xu-dong Chen ; Chuan-fang Wu…

关键词：B ; Rafv600e ; Kinase inhibitors ; MD simulation ; MM/GBSA ; Virtual screening

刊名：Journal of Molecular Modeling

出版年：2015

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