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在“Springer”中，命中：1,761条，耗时：0.1799154 秒

1.Steered molecular dynamics simulations of ligand鈥搑eceptor interaction in lipocalins

作者：Janne Kalikka (1)
Jaakko Akola (12) jaakko.akola@phys.jyu.fi

关键词：Lipocalins &#8211 ; Molecular dynamics &#8211 ; Steered molecular dynamics &#8211 ; Retinol binding protein &#8211 ; Digoxigenin &#8211 ; Ligand&#8211 ; receptor interaction

刊名：European Biophysics Journal

出版时间：February 2011

出版年：2011

2.Self-Diffusion and Binary Maxwell–Stefan Diffusion Coefficients of Quadrupolar Real Fluids from Molecular Simulation

作者：G. A. Fern谩ndez ; J. Vrabec and H. Hasse

关键词：binary diffusion ; Green&#8211 ; Kubo method ; Maxwell&#8211 ; Stefan ; molecular dynamics ; molecular simulation ; self ; diffusion ; quadrupole ; two ; center Lennard&#8211 ; Jones potential

刊名：International Journal of Thermophysics

出版时间：September 2005

出版年：2005

3.Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson鈥揃oltzmann surface area calculations

作者：Haralambos Tzoupis (12)
Georgios Leonis (1) gleonis@eie.gr
Serdar Durdagi (3)
Varnavas Mouchlis (2)
Thomas Mavromoustakos (12)
Manthos G. Papadopoulos (1) mpapad@eie.gr

关键词：HIV ; 1 PR &#8211 ; QSAR &#8211 ; Molecular dynamics &#8211 ; MM&#8211 ; PBSA &#8211 ; Fullerenes

刊名：Journal of Computer-Aided Molecular Design

出版时间：October 2011

出版年：2011

4.Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of acetone: A first principles molecular dynamics study^#

作者：BHABANI S MALLIK (1)
AMALENDU CHANDRA (1) amalen@iitk.ac.in

关键词：Ab initio molecular dynamics &#8211 ; spectral diffusion &#8211 ; acetone&#8211 ; water &#8211 ; hydrogen bond dynamics

刊名：Journal of Chemical Sciences

出版时间：January 2012

出版年：2012

5.Insight into the binding interactions of CYP450 aromatase inhibitors with their target enzyme: a combined molecular docking and molecular dynamics study

作者：Roberta Galeazzi (1) r.galeazzi@univpm.it
Luca Massaccesi (1)

关键词：Molecular docking &#8211 ; Molecular dynamics &#8211 ; Aromatase inhibitors &#8211 ; Binding interactions

刊名：Journal of Molecular Modeling

出版时间：March 2012

出版年：2012

6.Fluorescence spectroscopy and molecular dynamics simulations in studies on the mechanism of membrane destabilization by antimicrobial peptides

作者：Gianfranco Bocchinfuso (1)
Sara Bobone (1)
Claudia Mazzuca (1)
Antonio Palleschi (12)
Lorenzo Stella (12) stella@stc.uniroma2.it

关键词：Fluorescence &#8211 ; Molecular dynamics &#8211 ; FRET &#8211 ; Anisotropy &#8211 ; Lifetimes &#8211 ; Excimers &#8211 ; Coarse graining &#8211 ; Potential of mean force

刊名：Cellular and Molecular Life Sciences (CMLS)

出版时间：July 2011

出版年：2011

7.Computational modeling on the recognition of the HRE motif by HIF-1: molecular docking and molecular dynamics studies

作者：Pandian Sokkar (1)
Vani Sathis (2)
Murugesan Ramachandran (12) rammurugesan@yahoo.com

关键词：Hypoxia ; inducible factor ; 1 &#8211 ; Hypoxia responsive element &#8211 ; DNA recognition &#8211 ; Homology modeling &#8211 ; Molecular dynamics

刊名：Journal of Molecular Modeling

出版时间：May 2012

出版年：2012

8.Structural determinants of benzodiazepinedione/peptide-based p53-HDM₂ inhibitors using 3D-QSAR, docking and molecular dynamics

作者：Fangfang Wang (1)
Yan Li (2)
Zhi Ma (1)
Xia Wang (1)
Yonghua Wang (13) yh_wang@nwsuaf.edu.cn

关键词：p53 &#8211 ; HDM2 &#8211 ; 3D ; QSAR &#8211 ; CoMFA &#8211 ; CoMSIA &#8211 ; Molecular docking &#8211 ; Molecular dynamics

刊名：Journal of Molecular Modeling

出版时间：January 2012

出版年：2012

9.Substrate binding and translocation of the serotonin transporter studied by docking and molecular dynamics simulations

作者：Mari Gabrielsen (1)
Aina Westrheim Ravna (1)
Kurt Kristiansen (1)
Ingebrigt Sylte (1) ingebrigt.sylte@uit.no

关键词：SERT &#8211 ; Homology modeling &#8211 ; (S) ; citalopram binding &#8211 ; Substrate binding &#8211 ; Molecular dynamics &#8211 ; Substrate transport

刊名：Journal of Molecular Modeling

出版时间：March 2012

出版年：2012

10.Pharmacophore modeling, molecular docking, and molecular dynamics simulation approaches for identifying new lead compounds for inhibiting aldose reductase 2

作者：Sugunadevi Sakkiah (1)
Sundarapandian Thangapandian (1)
Keun Woo Lee (1) kwlee@gnu.ac.kr

关键词：Aldose reductase &#8211 ; Molecular dynamics simulation &#8211 ; Pharmacophore &#8211 ; Molecular docking &#8211 ; Virtual screening

刊名：Journal of Molecular Modeling

出版时间：July 2012

出版年：2012

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