Showing results (3211-3220 of 5,977) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|March 11, 2004
Performance of SuSi: a method for generating atomistic models of amorphous polymers based on a random search of energy minimaDavid Curcó, Carlos AlemánJournal of Computational Chemistry|March 11, 2004
Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics studyNohad Gresh, Sherif A Kafafi, Jean-François Truchon, et al.Journal of Computational Chemistry|March 11, 2004
Continuous medium theory for nonequilibrium solvation: II. Interaction energy between solute charge and reaction field and single-sphere model for spectral shiftXiang-Yuan Li, Ke-Xiang Fu, Quan Zhu, et al.Journal of Computational Chemistry|March 11, 2004
SPICKER: a clustering approach to identify near-native protein foldsYang Zhang, Jeffrey SkolnickJournal of Computational Chemistry|April 7, 2004
Even-tempered Slater-type orbitals revisited: from hydrogen to kryptonDelano P Chong, Erik van Lenthe, Stan Van Gisbergen, et al.Journal of Computational Chemistry|April 7, 2004
A method to obtain a near-minimal-volume molecular simulation of a macromolecule, using periodic boundary conditions and rotational constraintsHenk Bekker, Jur P van den Berg, Tsjerk A WassenaarJournal of Computational Chemistry|April 7, 2004
Improving the accuracy of the spatial discretization in finite-difference electrochemical kinetic simulations, by means of the extended Numerov methodLesław K BieniaszJournal of Computational Chemistry|May 13, 2004
A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximationI Fdez Galván, M E Martín, M A AguilarJournal of Computational Chemistry|May 13, 2004
Reaction pathways and projection operators: application to string methodsWolfgang QuappJournal of Computational Chemistry|May 13, 2004
Mechanism for ribonucleotide reductase inactivation by the anticancer drug gemcitabineSusana Pereira, Pedro Alexandrino Fernandes, Maria João RamosPageof 598