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Publication search results
found 235 matches
- 2015
- Arina Afanasyeva, Sergey Izmailov, Michel Grigoriev, Michael Petukhov:
AquaBridge: A novel method for systematic search of structural water molecules within the protein active sites. J. Comput. Chem. 36(26): 1973-1977 (2015) - Kestutis Aidas, Kiril Lanevskij, Rytis Kubilius, Liutauras Juska, Daumantas Petkevicius, Pranas Japertas:
Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD. J. Comput. Chem. 36(29): 2158-2167 (2015) - Hamed Akbarzadeh, Amir Nasser Shamkhali:
H2 adsorption on Ag-nanocluster/single-walled carbon nanotube composites: A molecular dynamics study on the effects of nanocluster size, diameter, and chirality of nanotube. J. Comput. Chem. 36(7): 433-440 (2015) - Víctor Duarte Alaniz, Tomás Rocha-Rinza, Gabriel Cuevas:
Assessment of hydrophobic interactions and their contributions through the analysis of the methane dimer. J. Comput. Chem. 36(6): 361-375 (2015) - William J. Allen, Trent E. Balius, Sudipto Mukherjee, Scott R. Brozell, Demetri Moustakas, P. Therese Lang, David A. Case, Irwin D. Kuntz, Robert C. Rizzo:
DOCK 6: Impact of new features and current docking performance. J. Comput. Chem. 36(15): 1132-1156 (2015) - Railton Barbosa de Andrade, Ezequiel Fragoso Vieira Leitão, Miguel Angelo Fonseca de Souza, Elizete Ventura, Silmar Andrade do Monte:
Effect of methylation on relative energies of tautomers and on the intramolecular proton transfer barriers of protonated nitrosamine: A MR-CISD study. J. Comput. Chem. 36(27): 2027-2036 (2015) - Italo Curvelo Anjos, Gerd Bruno Rocha:
A topological assessment of the electronic structure of mesoionic compounds. J. Comput. Chem. 36(25): 1907-1918 (2015) - Hanne S. Antila, Emppu Salonen:
On combining Thole's induced point dipole model with fixed charge distributions in molecular mechanics force fields. J. Comput. Chem. 36(10): 739-750 (2015) - Polina V. Banushkina, Sergei V. Krivov:
Fep1d: A script for the analysis of reaction coordinates. J. Comput. Chem. 36(12): 878-882 (2015) - Stephen J. Barigye, Matheus P. Freitas:
Is molecular alignment an indispensable requirement in the MIA-QSAR method? J. Comput. Chem. 36(23): 1748-1755 (2015) - Massimiliano Bartolomei, Fernando Pirani, Jorge M. C. Marques:
Low-energy structures of benzene clusters with a novel accurate potential surface. J. Comput. Chem. 36(31): 2291-2301 (2015) - Maike Bergeler, Carmen Herrmann, Markus Reiher:
Mode-tracking based stationary-point optimization. J. Comput. Chem. 36(19): 1429-1438 (2015) - Robin M. Betz, Ross C. Walker:
Paramfit: Automated optimization of force field parameters for molecular dynamics simulations. J. Comput. Chem. 36(2): 79-87 (2015) - Stas Bevc, Christoph Junghans, Matej Praprotnik:
STOCK: Structure mapper and online coarse-graining kit for molecular simulations. J. Comput. Chem. 36(7): 467-477 (2015) - Pablo M. De Biase, Suren Markosyan, Sergei Yu Noskov:
BROMOC suite: Monte Carlo/Brownian dynamics suite for studies of ion permeation and DNA transport in biological and artificial pores with effective potentials. J. Comput. Chem. 36(4): 264-271 (2015) - Noah S. Bieler, Philippe H. Hünenberger:
Orthogonal sampling in free-energy calculations of residue mutations in a tripeptide: TI versus λ-LEUS. J. Comput. Chem. 36(22): 1686-1697 (2015) - Adam B. Birkholz, H. Bernhard Schlegel:
Using bonding to guide transition state optimization. J. Comput. Chem. 36(15): 1157-1166 (2015) - Roberto Cammi:
A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure. J. Comput. Chem. 36(30): 2246-2259 (2015) - Salvatore Cardamone, Paul L. A. Popelier:
Prediction of conformationally dependent atomic multipole moments in carbohydrates. J. Comput. Chem. 36(32): 2361-2373 (2015) - Antonio Cardone, Aaron Bornstein, Harish C. Pant, Mary Brady, Ram D. Sriram, Sergio A. Hassan:
Detection and characterization of nonspecific, sparsely populated binding modes in the early stages of complexation. J. Comput. Chem. 36(13): 983-995 (2015) - Caleb Carlin, Mark S. Gordon:
Ab initio calculation of anion proton affinity and ionization potential for energetic ionic liquids. J. Comput. Chem. 36(9): 597-600 (2015) - Ivan Carnimeo, Chiara Cappelli, Vincenzo Barone:
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges. J. Comput. Chem. 36(31): 2271-2290 (2015) - Silvia Casassa, Alessandro Erba, Jacopo Baima, Roberto Orlando:
Electron density analysis of large (molecular and periodic) systems: A parallel implementation. J. Comput. Chem. 36(26): 1940-1946 (2015) - Frédéric Cazals, Tom Dreyfus, Dorian Mazauric, Christine-Andrea Roth, Charles H. Robert:
Conformational ensembles and sampled energy landscapes: Analysis and comparison. J. Comput. Chem. 36(16): 1213-1231 (2015) - Bun Chan, Jong-Won Song, Yukio Kawashima, Kimihiko Hirao:
Toward the complete range separation of non-hybrid exchange-correlation functional. J. Comput. Chem. 36(12): 871-877 (2015) - Sudip Chattopadhyay, Rajat K. Chaudhuri, Uttam Sinha Mahapatra:
State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2. J. Comput. Chem. 36(12): 907-925 (2015) - Siyan Chen, Shasha Yi, Wenmei Gao, Chuncheng Zuo, Zhonghan Hu:
Force field development for organic molecules: Modifying dihedral and 1-n pair interaction parameters. J. Comput. Chem. 36(6): 376-384 (2015) - Guillaume Chevrot, Eudes Eterno Fileti, Vitaly V. Chaban:
Enhanced stability of the model mini-protein in amino acid ionic liquids and their aqueous solutions. J. Comput. Chem. 36(27): 2044-2051 (2015) - Peter Clote:
Expected degree for RNA secondary structure networks. J. Comput. Chem. 36(2): 103-117 (2015) - Benoit de Courcy, Etienne Derat, Jean-Philip Piquemal:
Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination. J. Comput. Chem. 36(15): 1167-1175 (2015)
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