Z. T. Chu

TL;DR: A component analysis of the different energy contributions of the FEP treatment and a similar PDLD analysis indicate that electrostatic effects provide the largest contribution to the differential binding energy, while the hydrophobic and steric contributions are much smaller, lending further support to the idea that electro static interactions play a major role in determining the antigen specificity of McPC603.

TL;DR: Electrostatic interaction energies of the electron carriers with their surroundings in a photosynthetic bacterial reaction center are calculated and are shown to be relatively insensitive to various details of the model, including the charge distribution in P+, the atomic charges used for the amino acid residues, the boundaries of the structural region that is considered microscopically and the treatments of the histidyl ligands of P and of potentially ionizable amino acids.

TL;DR: A microscopic method for simulating quantum mechanical, nuclear tunneling effects in biological electron transfer reactions is presented and applied to several electron transfer steps in photosynthetic bacterial reaction centers, including the special behavior in the "inverted region".

TL;DR: The present paper defines the entropic proposal in a rigorous way and develops a computer simulation approach that determines (delta S(double dagger)', which allows us to evaluate the differences between an enzymatic reaction and of the corresponding reference reaction in solution.

TL;DR: In this article, the potential surfaces used in the present work are obtained by the empirical valence bond (EVB) method, which provides analytical yet reliable potential surfaces that reflect properly the motions of the reacting fragments and the coupling between these motions and the solvent polarization.