AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading (English)
- New search for: Trott, Oleg
- New search for: Olson, Arthur J.
- New search for: Trott, Oleg
- New search for: Olson, Arthur J.
In:
Journal of Computational Chemistry
;
31
, 2
;
455-461
;
2010
- Article (Journal) / Electronic Resource
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Title:AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
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Contributors:Trott, Oleg ( author ) / Olson, Arthur J. ( author )
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Published in:Journal of Computational Chemistry ; 31, 2 ; 455-461
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Publisher:
- New search for: Wiley Subscription Services, Inc., A Wiley Company
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Publication date:2010-01-30
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Size:7 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 31, Issue 2
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 249
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Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical propertiesVchirawongkwin, Viwat / Pribil, Andreas B. / Rode, Bernd M. et al. | 2010
- 258
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First‐principle calculations on CO oxidation catalyzed by a gold nanoparticleChen, Hsin‐Tsung / Chang, Jee‐Gong / Ju, Shin‐Pon / Chen, Hui‐Lung et al. | 2010
- 266
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Force field dependence of phospholipid headgroup and acyl chain properties: Comparative molecular dynamics simulations of DMPC bilayersPrakash, Priyanka / Sankararamakrishnan, Ramasubbu et al. | 2010
- 278
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Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics studyAzam, S. Sikander / Lim, Len Herald V. / Hofer, Thomas S. / Randolf, Bernhard R. / Rode, Bernd M. et al. | 2010
- 286
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Molecular dynamics simulation study of association in trifluoroethanol/water mixturesJalili, S. / Akhavan, M. et al. | 2010
- 295
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Model of twelve properties of a set of organic solvents with graph‐theoretical and/or experimental parametersPogliani, Lionello et al. | 2010
- 308
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Computing free energy hypersurfaces for anisotropic intermolecular associationsStrümpfer, Johan / Naidoo, Kevin J. et al. | 2010
- 317
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Protein–protein docking dealing with the unknownMoreira, Irina S. / Fernandes, Pedro A. / Ramos, Maria J. et al. | 2010
- 343
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A stationary‐wave model of enzyme catalysisCanepa, Carlo et al. | 2010
- 351
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Using Gaussian model to improve biological sequence comparisonDai, Qi / Liu, Xiaoqing / Li, Lihua / Yao, Yuhua / Han, Bin / Zhu, Lei et al. | 2010
- 362
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Non‐Born–Oppenheimer dynamics calculations using the coherent switching with decay of mixing methodLi, Bin / Chu, Tian‐Shu / Han, Ke‐Li et al. | 2010
- 371
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Assessment of biomolecular force fields for molecular dynamics simulations in a protein crystalHu, Zhongqiao / Jiang, Jianwen et al. | 2010
- 381
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SMILES‐based optimal descriptors: QSAR analysis of fullerene‐based HIV‐1 PR inhibitors by means of balance of correlationsToropov, Andrey A. / Toropova, Alla P. / Benfenati, Emilio / Leszczynska, Danuta / Leszczynski, Jerzy et al. | 2010
- 393
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Computational studies on electron and proton transfer in phenol‐imidazole‐base triadsYan, Shihai / Kang, Sunwoo / Hayashi, Tomoyuki / Mukamel, Shaul / Lee, Jin Yong et al. | 2010
- 403
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Theoretical study and rate constants calculation for the reactions of SiH3 radical with SiH3CH3 and SiH2(CH3)2Zhang, Hui / Zhang, Gui‐Ling / Liu, Jing‐Yao / Sun, Miao / Liu, Bo / Li, Ze‐Sheng et al. | 2010
- 412
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Trends of the bonding effect on the performance of DFT methods in electric properties calculations: A pattern recognition and metric space approach on some XY2 (XNajeh, Rekik et al. | 2010
- 412
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Trends of the bonding effect on the performance of DFT methods in electric properties calculations: A pattern recognition and metric space approach on some XY2 (X = O, S and Y = H, O, F, S, Cl) moleculesChristodouleas, Christos / Xenides, Demetrios / Simos, Theodore E. et al. | 2010
- 421
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Ion-exchanged binuclear Ca2OX clusters, XMok, Daniel K. W. et al. | 2010
- 421
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Ion‐exchanged binuclear Ca2OX clusters, X = 1–4, as active sites of selective oxidation over MOR and FAU zeolitesLarin, A. V. / Zhidomirov, G. M. / Trubnikov, D. N. / Vercauteren, D. P. et al. | 2010
- 431
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Diagnosis of magnetoresponsive aromatic and antiaromatic zones in three‐membered rings of d‐ and f‐block elementsTsipis, Athanassios C. / Depastas, Ioannis G. / Karagiannis, Efstathios E. / Tsipis, Constantinos A. et al. | 2010
- 447
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Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of Blastochloris viridisIkegami, Tsutomu / Ishida, Toyokazu / Fedorov, Dmitri G. / Kitaura, Kazuo / Inadomi, Yuichi / Umeda, Hiroaki / Yokokawa, Mitsuo / Sekiguchi, Satoshi et al. | 2010
- 455
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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreadingTrott, Oleg / Olson, Arthur J. et al. | 2010