A Quantum Mechanics / Molecular Mechanics Study of the Protein Ligand Interaction of two potent inhibitors of human O GlcNAcase: PUGNAc and NAG thiazoline

In this work we have been used classic and ab initio molecular dynamics simulations combined with electronic structure calculations to reproduce en- tire sequences of collisions and

In this thesis, we have used the STM-BJ technique to investigate the electronic properties of atomic wires of gold (Chap. 3) and molecular junctions between gold

This work is the study of the chemical complexity and the physical conditions of the molecular gas in three galaxies with different type of activity, in our sample we have a

6 we discuss the interacting theory, outline the extension to quantum field theory, and discuss the issue of giving a sensible interpretation to negative norms, via a pos- tulate

Herein we present a QM/MM theoretical study of the molecular mechanism for the phosphoryl transfer reaction from an inorganic polyphosphate to Dha catalyzed by

[9,10] with a large set of data from molecular dynamics simulations and experiments in 2D and 3D liquids and plasmas to determine the regime of applicability of hydrodynamics

The QM/MM single point calculations performed using the input files generated provide a distribution of the property of interest A N , for example, (B) the absorption spectrum, (C)

The thermal conductivity, specific heat, and specific volume of the orientational glass former 1,1,2-trichloro-1,2,2-trifluoroethane (CCl 2 F–CClF 2 , F-113) have been measured