Electrostatic basis for enzyme catalysis
Enzymatic reactions play a fundamentally important role in controlling and performing most
life processes. 1-3 Thus, understanding how enzymes work has both fundamental and …
life processes. 1-3 Thus, understanding how enzymes work has both fundamental and …
How enzymes work: analysis by modern rate theory and computer simulations
Advances in transition state theory and computer simulations are providing new insights into
the sources of enzyme catalysis. Both lowering of the activation free energy and changes in …
the sources of enzyme catalysis. Both lowering of the activation free energy and changes in …
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
The past 15 years has witnessed a golden age of discovery in the realm of “van der Waals
chemistry”. The van der Waals bonding regime lies at the interface between two well-studied …
chemistry”. The van der Waals bonding regime lies at the interface between two well-studied …
Funnels, pathways, and the energy landscape of protein folding: a synthesis
The understanding, and even the description of protein folding is impeded by the complexity
of the process. Much of this complexity can be described and understood by taking a …
of the process. Much of this complexity can be described and understood by taking a …
Solvation energy in protein folding and binding
D Eisenberg, AD McLachlan - Nature, 1986 - nature.com
We have developed a method for calculating the stability in water of protein structures,
starting from their atomic coordinates. The contribution of each protein atom to the solvation …
starting from their atomic coordinates. The contribution of each protein atom to the solvation …
Electronegativity-equalization method for the calculation of atomic charges in molecules
WJ Mortier, SK Ghosh, S Shankar - Journal of the American …, 1986 - ACS Publications
On the basis of the principle of electronegativity equalization, a formalism has been
developed for the calculation of atomic charges in molecules which are connectivity and …
developed for the calculation of atomic charges in molecules which are connectivity and …
[BOOK][B] Computer simulation of ion-solid interactions
W Eckstein - 2013 - books.google.com
In this book the author discusses the investigation of ion bombardment of solids by computer
simulation, with the aim of demonstrating the usefulness of this approach to the problem of …
simulation, with the aim of demonstrating the usefulness of this approach to the problem of …
[PDF][PDF] Free energy via molecular simulation: applications to chemical and biomolecular systems
DL Beveridge, FM Dicapua - Annual review of biophysics and …, 1989 - stat.duke.edu
The complement of molecular theory and experiment in gaining new knowledge and solving
research problems in the biological sciences has been considerably enhanced by the …
research problems in the biological sciences has been considerably enhanced by the …
A lattice statistical mechanics model of the conformational and sequence spaces of proteins
KF Lau, KA Dill - Macromolecules, 1989 - ACS Publications
Wedevelop theory to explore the relationship between the amino acid sequence of a protein
and its native structure. A protein is modeled as a specific sequence of H (nonpolar) and P …
and its native structure. A protein is modeled as a specific sequence of H (nonpolar) and P …
Calculation of conformational ensembles from potentials of mena force: an approach to the knowledge-based prediction of local structures in globular proteins
MJ Sippl - Journal of molecular biology, 1990 - Elsevier
We present a prototype of a new approach to the folding problem of polypeptide chains. This
apprach is based on the analysis of known protein structures. It derives the energy potentials …
apprach is based on the analysis of known protein structures. It derives the energy potentials …