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Publication search results
found 263 matches
- 2009
- Matthew A. Addicoat, Gregory F. Metha:
Kick: Constraining a stochastic search procedure with molecular fragments. J. Comput. Chem. 30(1): 57-64 (2009) - Alexey Aleksandrov, Thomas Simonson:
Molecular mechanics models for tetracycline analogs. J. Comput. Chem. 30(2): 243-255 (2009) - William J. Allen, Justin A. Lemkul, David R. Bevan:
GridMAT-MD: A grid-based membrane analysis tool for use with molecular dynamics. J. Comput. Chem. 30(12): 1952-1958 (2009) - Michael D. Altman, Jaydeep P. Bardhan, Jacob K. White, Bruce Tidor:
Accurate solution of multi-region continuum biomolecule electrostatic problems using the linearized Poisson-Boltzmann equation with curved boundary elements. J. Comput. Chem. 30(1): 132-153 (2009) - Celestino Angeli:
On the nature of the pi -> pi* ionic excited states: The V state of ethene as a prototype. J. Comput. Chem. 30(8): 1319-1333 (2009) - Victor M. Anisimov, Vladislav L. Bugaenko:
QM/QM docking method based on the variational finite localized molecular orbital approximation. J. Comput. Chem. 30(5): 784-798 (2009) - James R. Apgar, Seungsoo Hahn, Gevorg Grigoryan, Amy E. Keating:
Cluster expansion models for flexible-backbone protein energetics. J. Comput. Chem. 30(15): 2402-2413 (2009) - Miguel Arenas, M. Carmen Villaverde, Fredy Sussman:
Prediction and analysis of binding affinities for chemically diverse HIV-1 PR inhibitors by the modified SAFE_p approach. J. Comput. Chem. 30(8): 1229-1240 (2009) - Vinzenz Bachler:
Time-dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(LISQ)2] (LISQ = 3, 5-di-tert-butyl-o-diiminobenzosemiquinonate(1-)) and its monoanion and dication. J. Comput. Chem. 30(13): 2087-2098 (2009) - Aimee Gotway Bailey, C. P. Lowe:
MILCH SHAKE: An efficient method for constraint dynamics applied to alkanes. J. Comput. Chem. 30(15): 2485-2493 (2009) - Jon Baker, Krzysztof Wolinski, Massimo Malagoli, Don Kinghorn, Pawel Wolinski, Gábor Magyarfalvi, Svein Saebo, Tomasz Janowski, Peter Pulay:
Quantum chemistry in parallel with PQS. J. Comput. Chem. 30(2): 317-335 (2009) - Arghya Barman, Woody Taves, Rajeev Prabhakar:
Insights into the mechanism of methionine oxidation catalyzed by metal (Cu2+, Zn2+, and Fe3+) - Amyloid beta (Abeta) peptide complexes: A computational study. J. Comput. Chem. 30(9): 1405-1413 (2009) - Vincenzo Barone, Maurizio Casarin, Daniel Forrer, Michele Pavone, Mauro Sambi, Andrea Vittadini:
Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases. J. Comput. Chem. 30(6): 934-939 (2009) - Vincenzo Barone, Mirco Zerbetto, Antonino Polimeno:
Hydrodynamic modeling of diffusion tensor properties of flexible molecules. J. Comput. Chem. 30(1): 2-13 (2009) - Friedrich Matthias Bickelhaupt:
A chemist's guide to valence bond theory. J. Comput. Chem. 30(16): 2784 (2009) - Stanislav Böhm, Otto Exner:
Interaction of two functional groups through the benzene ring: Theory and experiment. J. Comput. Chem. 30(7): 1069-1074 (2009) - Massimiliano Bonomi, Alessandro Barducci, Michele Parrinello:
Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics. J. Comput. Chem. 30(11): 1615-1621 (2009) - Nigel J. Brookes, David C. Graham, Gemma Christian, Robert Stranger, Brian F. Yates:
The influence of peripheral ligand bulk on nitrogen activation by three-coordinate molybdenum complexes - A theoretical study using the ONIOM method. J. Comput. Chem. 30(13): 2146-2156 (2009) - Bernard R. Brooks, Charles L. Brooks III, Alexander D. MacKerell Jr., Lennart Nilsson, Robert J. Petrella, Benoît Roux, Y. Won, G. Archontis, Christian Bartels, Stefan Boresch, Amedeo Caflisch, Leo S. D. Caves, Qiang Cui, Aaron R. Dinner, Michael Feig, S. Fischer, Jiali Gao, Milan Hodoscek, Wonpil Im, Krzysztof Kuczera, Themis Lazaridis, J. Ma, Victor Ovchinnikov, Emanuele Paci, Richard W. Pastor, C. B. Post, J. Z. Pu, Michael Schaefer, Bruce Tidor, Richard M. Venable, H. Lee Woodcock III, X. Wu, W. Yang, Darrin M. York, Martin Karplus:
CHARMM: The biomolecular simulation program. J. Comput. Chem. 30(10): 1545-1614 (2009) - Lukás Bucinský, Stanislav Biskupic, Michal Ilcin, Vladimír Lukes, Viliam Laurinc:
On relativistic effects in ground state potential curves of Zn2, Cd2, and Hg2 dimers. A CCSD(T) study. J. Comput. Chem. 30(1): 65-74 (2009) - Ján Busa, Shura Hayryan, Chin-Kun Hu, Jaroslav Skrivánek, Ming-Chya Wu:
Enveloping triangulation method for detecting internal cavities in proteins and algorithm for computing their surface areas and volumes. J. Comput. Chem. 30(3): 346-357 (2009) - Keith T. Butler, F. Javier Luque, Xavier Barril:
Toward accurate relative energy predictions of the bioactive conformation of drugs. J. Comput. Chem. 30(4): 601-610 (2009) - Ivo Cacelli, Carlo Federico Lami, Giacomo Prampolini:
Force-field modeling through quantum mechanical calculations: Molecular dynamics simulations of a nematogenic molecule in its condensed phases. J. Comput. Chem. 30(3): 366-378 (2009) - Junmeng Cai, Siyu Chen:
A new iterative linear integral isoconversional method for the determination of the activation energy varying with the conversion degree. J. Comput. Chem. 30(13): 1986-1991 (2009) - Cristopher Camacho, Henryk A. Witek, Shigeyoshi Yamamoto:
Intruder states in multireference perturbation theory: The ground state of manganese dimer. J. Comput. Chem. 30(3): 468-478 (2009) - Zanxia Cao, Zhixiong Lin, Jun Wang, Haiyan Liu:
Refining the description of peptide backbone conformations improves protein simulations using the GROMOS 53A6 force field. J. Comput. Chem. 30(4): 645-660 (2009) - Ramon Carbó-Dorca, Ana Gallegos, Ángel J. Sánchez:
Notes on quantitative structure-properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution. J. Comput. Chem. 30(7): 1146-1159 (2009) - Ramon Carbó-Dorca, Ana Gallegos Saliner:
Notes on quantitative structure-properties relationships (QSPR) part 2: The role of the number of atoms as a molecular descriptor. J. Comput. Chem. 30(13): 2099-2104 (2009) - Alexandra T. P. Carvalho, Pedro Alexandrino Fernandes, Marcel Swart, Joost N. P. Van Stralen, Friedrich Matthias Bickelhaupt, Maria João Ramos:
Role of the variable active site residues in the function of thioredoxin family oxidoreductases. J. Comput. Chem. 30(5): 710-724 (2009) - Nuno M. F. S. A. Cerqueira, P. J. Gonzalez, C. D. Brondino, Maria João Romão, C. C. Romão, Isabel Moura, José J. G. Moura:
The effect of the sixth sulfur ligand in the catalytic mechanism of periplasmic nitrate reductase. J. Comput. Chem. 30(15): 2466-2484 (2009)
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