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Stefan Boresch , Stefan Bruckner : Avoiding the van der Waals endpoint problem using serial atomic insertion. J. Comput. Chem. 32 (11 ) : 2449-2458 (2011 )export record
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journals/jcc/BorstnikMBJ11 share record
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Urban Borstnik , Benjamin T. Miller , Bernard R. Brooks , Dusanka Janezic : The distributed diagonal force decomposition method for parallelizing molecular dynamics simulations. J. Comput. Chem. 32 (14 ) : 3005-3013 (2011 )share record
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Allyn R. Brice , Brian N. Dominy : Analyzing the robustness of the MM/PBSA free energy calculation method: Application to DNA conformational transitions. J. Comput. Chem. 32 (7 ) : 1431-1440 (2011 )share record
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Stefan Bruckner , Stefan Boresch : Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method. J. Comput. Chem. 32 (7 ) : 1303-1319 (2011 )export record
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Stefan Bruckner , Stefan Boresch : Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration. J. Comput. Chem. 32 (7 ) : 1320-1333 (2011 )export record
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journals/jcc/BucinskyBILL11 share record
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Lukás Bucinský , Stanislav Biskupic , Michal Ilcin , Vladimír Lukes , Viliam Laurinc : Relativistic effects in HgHe and HgXe CCSD(T) ground state potential curves. Low-density viscosity simulations of Hg: Xe mixture. J. Comput. Chem. 32 (2 ) : 356-367 (2011 )share record
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Steven K. Burger , Paul W. Ayers : Empirical prediction of protein pK a values with residue mutation. J. Comput. Chem. 32 (10 ) : 2140-2148 (2011 )export record
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journals/jcc/BushnellELEG11 share record
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Eric A. C. Bushnell , Edvin Erdtman , Jorge Llano , Leif A. Eriksson , James W. Gauld : The first branching point in porphyrin biosynthesis: A systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of uroporphyrinogen-III decarboxylase. J. Comput. Chem. 32 (5 ) : 822-834 (2011 )export record
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journals/jcc/BylaskaTBWJ11 share record
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Eric J. Bylaska , Kiril Tsemekhman , Scott B. Baden , John H. Weare , Hannes Jónsson : Parallel implementation of gamma-point pseudopotential plane-wave DFT with exact exchange. J. Comput. Chem. 32 (1 ) : 54-69 (2011 )share record
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Carmen Jiménez Calzado , Antonio Monari , Stefano Evangelisti : Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work. J. Comput. Chem. 32 (2 ) : 315-324 (2011 )share record
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Carlo Canepa : Reply to the comment on "A stationary-wave model of enzyme catalysis". J. Comput. Chem. 32 (2 ) : 370-371 (2011 )export record
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journals/jcc/Carbo-DorcaBM11 share record
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Ramon Carbó-Dorca , Emili Besalú , Luz Dary Mercado : Communications on quantum similarity, part 3: A geometric-quantum similarity molecular superposition algorithm. J. Comput. Chem. 32 (4 ) : 582-599 (2011 )share record
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Shuo Chai , Shu-Hao Wen , Jin-Dou Huang , Ke-Li Han : Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron-withdrawing substituent. J. Comput. Chem. 32 (15 ) : 3218-3225 (2011 )share record
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Jee-Gong Chang , Hsin-Tsung Chen , Shin-Pon Ju , Ching-Sheng Chang , Meng-Hsiung Weng : Adsorption and dissociation of NH3 on clean and hydroxylated TiO2 rutile (110) surfaces: A computational study. J. Comput. Chem. 32 (6 ) : 1101-1112 (2011 )export record
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journals/jcc/ChaudretGPP11 share record
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Robin Chaudret , Nohad Gresh , Olivier Parisel , Jean-Philip Piquemal : Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes. J. Comput. Chem. 32 (14 ) : 2949-2957 (2011 )export record
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journals/jcc/ChaventVTLRRB11 share record
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Matthieu Chavent , Antoine Vanel , Alex Tek , Bruno Lévy , Sophie Robert , Bruno Raffin , Marc Baaden : GPU-accelerated atom and dynamic bond visualization using hyperballs: A unified algorithm for balls, sticks, and hyperboloids. J. Comput. Chem. 32 (13 ) : 2924-2935 (2011 )share record
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Duan Chen , Zhan Chen , Changjun Chen , Weihua Geng , Guo-Wei Wei : MIBPB: A software package for electrostatic analysis. J. Comput. Chem. 32 (4 ) : 756-770 (2011 )share record
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Yung-Fou Chen , J. J. Dannenberg : The effect of polarization on multiple hydrogen-bond formation in models of self-assembling materials. J. Comput. Chem. 32 (13 ) : 2890-2895 (2011 )share record
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Jun-Xian Chen , Chang Kon Kim , Hai Whang Lee , Ying Xue , Chan Kyung Kim : Reexamination of the π-bond strengths within H2 C=XHn systems: A theoretical study. J. Comput. Chem. 32 (7 ) : 1361-1367 (2011 )share record
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Shu-Ling Chen , Dong-Xia Zhao , Zhong-Zhi Yang : An estimation method of binding free energy in terms of ABEEMsigmapi/MM and continuum electrostatics fused into LIE method. J. Comput. Chem. 32 (2 ) : 338-348 (2011 )share record
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Shih-Hau Chiu , Chien-Chi Chen , Gwo-Fang Yuan , Thy-Hou Lin : Deriving the phylogenetic information from some physicochemical properties of protein sequences computed. J. Comput. Chem. 32 (1 ) : 70-80 (2011 )share record
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Yao-Yuan Chuang , Sheng-Min Chen : Infinite basis set extrapolation for double hybrid density functional theory 1: Effect of applying various extrapolation functions. J. Comput. Chem. 32 (8 ) : 1671-1679 (2011 )share record
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Yi-Hsing Chung , Arvin Huang-Te Li , Sheng D. Chao : Computer simulation of trifluoromethane properties with ab initio force field. J. Comput. Chem. 32 (11 ) : 2414-2421 (2011 )share record
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Timothy H. Click , Aibing Liu , George A. Kaminski : Quality of random number generators significantly affects results of Monte Carlo simulations for organic and biological systems. J. Comput. Chem. 32 (3 ) : 513-524 (2011 )export record
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journals/jcc/CollignonSSB11 share record
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Barbara Collignon , Roland Schulz , Jeremy C. Smith , Jérôme Baudry : Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers. J. Comput. Chem. 32 (6 ) : 1202-1209 (2011 )share record
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Blandine Courcot , Adam J. Bridgeman : Optimization of a molecular mechanics force field for polyoxometalates based on a genetic algorithm. J. Comput. Chem. 32 (2 ) : 240-247 (2011 )share record
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Blandine Courcot , Adam J. Bridgeman : Optimization of a molecular mechanics force field for type-II polyoxometalates focussing on electrostatic interactions: A case study. J. Comput. Chem. 32 (8 ) : 1703-1710 (2011 )share record
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Blandine Courcot , Adam J. Bridgeman : Modeling the interactions between polyoxometalates and their environment. J. Comput. Chem. 32 (15 ) : 3143-3153 (2011 )share record
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Feng-Chao Cui , Xiao-Liang Pan , Wei Liu , Jing-Yao Liu : Elucidation of the methyl transfer mechanism catalyzed by chalcone O -methyltransferase: A density functional study. J. Comput. Chem. 32 (14 ) : 3068-3074 (2011 )share record
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David Curcó , David Zanuy , Ruth Nussinov , Carlos Alemán : A simulation strategy for the atomistic modeling of flexible molecules covalently tethered to rigid surfaces: Application to peptides. J. Comput. Chem. 32 (4 ) : 607-619 (2011 )