'Atomic charges' presentation slideshows

Electrostatics

Electrostatics. July 13, 2014. Atomic Charges. The atom has positive charge in the nucleus, located in the protons. The positive charge cannot move from the atom unless there is a nuclear reaction. The atom has negative charge in the electron cloud on the outside of the atom.

817 views • 54 slides

Quantum Mechanics and Force Fields

Quantum Mechanics and Force Fields. Hartree-Fock revisited Semi-Empirical Methods Basis sets Post Hartree-Fock Methods Atomic Charges and Multipoles QM calculations on Solids. Schrodinger Equation. Within Born-Oppenheimer Approximation. Without the electron repulsion term.

579 views • 47 slides

Jinn-Liang Liu National Hsinchu University of Education Jan. 5, 2013

Jinn-Liang Liu National Hsinchu University of Education Jan. 5, 2013. ???????. 3D Poisson-Fermi-Nernst-Planck Modeling of Biological Ion Channels. 1. Outline. Ion Channel PNP w. Steric and Correlations VMD (Visual Molecular Dynamics) From Protein Data Bank to PNP Numerical Methods

546 views • 35 slides

Handling ligands with PRODRG

Handling ligands with PRODRG. Daan van Aalten. Division of Biological Chemistry and Drug Discovery College of Life Sciences. PRODRG - why? . Early 1990s - no software to generate topologies for non-macromolecular entities

669 views • 33 slides

Amber: How to set-up calculations

Amber: How to set-up calculations. Preliminary Remarks. Amber is a very sophisticated piece of scientific software and as such requires some amount of time to learn it.

499 views • 30 slides

380 views • 25 slides

374 views • 22 slides

B.Honarparvar , H.G . Kruger, T. Govender , G.E . M. Maguire

Pentacycloundecane lactam vs lactone norstatine type HIV protease inhibitors : binding energy calculations and DFT study. B.Honarparvar , H.G . Kruger, T. Govender , G.E . M. Maguire

319 views • 18 slides

Atomic Charges

267 views • 13 slides

Force Fields

Force Fields. G Vriend 30-11-2008. What is a Force Field ?. A force field is a set of equations and parameters which when evaluated for a molecular system yields an energy

296 views • 10 slides

Molecular Structure, Nbo Charges, Vibrational Assignments, Homo-Lumo and Fukui Functions of Pyrazino [2, 3-D] Pyrimidine

The optimized molecular structures, vibrational frequencies, corresponding vibrational assignments and atomic NBO charges of a biologically important molecule namely, pyrazino[2,3-d] pyrimidine have been carried out through density functional theory (B3LYP) level employing several basis sets. The results of vibrational frequencies and optimized geometric parameters were found in good agreement with the experimental data, which indicate that is planar and more stable. Moreover, the possible electrophilic and nucleophilic reactive sites were predicted by local reactivity descriptors and MEP map to describe the presence of intermolecular bonding and the hydrogen bonding interaction. In addition, the design format of our molecule present an opportunity to reveal the electron density profile by using the FMOs analysis and other electronic structure parameters such as ionization energy (I), Electron affinity (A), Global hardness (u03b7), Chemical potential (u03bc), Electrophilicity index(u03c9), Electronegativity (X), Softness (S).

94 views • 9 slides