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中国地质文献-英文(8)	SpringerLink电子期刊(11085)	GSW全文库(87)
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在“SpringerLink电子期刊”中，命中：11,085条，耗时：0.0689668 秒

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1. Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

作者： Michael R. Shirts ; Christoph Klein…

关键词：Molecular dynamics ; Simulation validation ; Molecular simulation ; SAMPL5

刊名：Journal of Computer-Aided Molecular Design

出版年：2017

2. Molecular Docking, Molecular Dynamics Simulations, Computational Screening to Design Quorum Sensing Inhibitors Targeting LuxP of Vibrio harveyi and Its Biological Evaluation

作者： Sundaraj Rajamanikandan ; Jeyaraman Jeyakanthan…

关键词：Quorum sensing ; Boronic acid derivatives ; Molecular docking ; Molecular dynamics simulations ; In vitro assays

刊名：Applied Biochemistry and Biotechnology

出版年：2017

3. Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction

作者： Alessandra S. Kiametis ; Mônica A. Silva…

关键词：AChE inhibitors design ; Molecular docking ; Molecular dynamics ; In silico prediction

刊名：Journal of Molecular Modeling

出版年：2017

4. Docking and molecular dynamics studies on triclosan derivatives binding to FabI

作者： Xuyun Yang ; Junrui Lu ; Ming Ying ; Jiangbei Mu ; Peichun Li…

关键词：Enoyl ; ACP reductase ; MM ; PBSA ; Molecular dynamics simulation ; Triclosan

刊名：Journal of Molecular Modeling

出版年：2017

5. Emergence of hydrogen bonds from molecular dynamics simulation of substituted N-phenylthiourea–catechol oxidase complex

作者： Kyung-Lae Park

关键词：Molecular mechanics ; Catechol oxidase ; Molecular dynamics ; Hydrogen bond

刊名：Archives of Pharmacal Research

出版年：2017

6. The plastoquinol–plastoquinone exchange mechanism in photosystem II: insight from molecular dynamics simulations

作者： Veranika Zobnina ; Maya D. Lambreva ; Giuseppina Rea…

关键词：Photosystem II ; plastoquinone ; Plastoquinol ; Protein dynamics ; Molecular dynamics simulations ; Plastoquinol release mechanism

刊名：Photosynthesis Research

出版年：2017

7. Computational evaluation of glutamine synthetase as drug target against infectious diseases: molecular modeling, substrate-binding analysis, and molecular dynamics simulation studies

作者： Nidhi Singh ; Mohammad Imran Siddiqi

关键词：Glutamine synthetase ; Homology modeling ; Molecular dynamics simulations ; Binding site identification ; Structure ; guided drug design ; Infectious diseases

刊名：Medicinal Chemistry Research

出版年：2017

8. Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug: a molecular dynamics simulation study

作者： Zohre Hasanzade ; Heidar Raissi

关键词：Charmm27 Force Field ; Graphene ; based nanomaterial ; Molecular dynamics simulations ; Paclitaxel anti ; cancer drug

刊名：Journal of Molecular Modeling

出版年：2017

9. Theoretical insights into the effects of molar ratios on stabilities, mechanical properties, and detonation performance of CL-20/HMX cocrystal explosives by molecular dynamics simulation

作者： Gui-yun Hang ; Wen-li Yu ; Tao Wang ; Jin-tao Wang ; Zhen Li

关键词：CL ; 20/HMX cocrystal explosive ; Mechanical properties ; Binding energy ; Detonation performance ; Materials Studio ; Molecular dynamics

刊名：Journal of Molecular Modeling

出版年：2017

10. Molecular dynamics study of nitrogen diffusion in nanocrystalline iron

作者： Naiyer Razmara ; Roghayeh Mohammadzadeh

关键词：Nitrogen diffusion ; Molecular dynamics ; Bcc iron ; Activation energy

刊名：Journal of Molecular Modeling

出版年：2017

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