Showing results (561-570 of 5,928) with videos related to
Sort By:
Pageof 593
Journal of Computational Chemistry|March 13, 2003
Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysisMarcus Elstner, Qiang Cui, Petra Munih, et al.Journal of Computational Chemistry|March 13, 2003
Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocksChandra Saravanan, Yihan Shao, Roi Baer, et al.Journal of Computational Chemistry|March 13, 2003
Systematic errors in DFT calculations of haloalkane heats of formationC F Cloud, M SchwartzJournal of Computational Chemistry|April 1, 2003
Binding of proteins to the minor groove of DNA: what are the structural and energetic determinants for kinking a basepair step?David Bosch, Mercedes Campillo, Leonardo PardoJournal of Computational Chemistry|April 1, 2003
A box-counting-based algorithm for computing Shannon entropy in molecular dynamics simulationsLuis Lorenzo, Ricardo A MosqueraJournal of Computational Chemistry|April 1, 2003
Statistical analysis of the estimation of distance measuresMark Pinsky, Dina Yogev-Einot, David AvnirJournal of Computational Chemistry|May 22, 2003
Methyl dynamics in crystalline amino acids: MD and NMRDavid C Chatfield, Alberto Augsten, Cassian D'Cunha, et al.Journal of Computational Chemistry|May 22, 2003
An extensible and systematic force field, ESFF, for molecular modeling of organic, inorganic, and organometallic systemsShenghua Shi, Lisa Yan, Yang Yang, et al.Journal of Computational Chemistry|June 27, 2003
Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systemsClovis Darrigan, Michel Rérat, Giuseppe Mallia, et al.Journal of Computational Chemistry|June 27, 2003
On the kinematics of protein foldingSean Cahill, Michael Cahill, Kevin CahillPageof 593