Dinamica molecular

Introduction to Molecular Dynamics Simulations

This online webinar shared an introduction to Molecular Dynamics (MD) simulations as well as explored some of the basic features and capabilities of LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator), a classical MD code. MD simulation programs are often used in the study of materials and can help researchers gain insight about properties on an atomic […]

Dinamica molecular

Klaus Schulten molecular Dynamics citations

Check for tesis. Professor of Physics, University of Illinois at Urbana-Champaign https://scholar.google.cl/citations?user=k7vghtEAAAAJ&hl=es&oi=sra VMD: visual molecular dynamicsW Humphrey, A Dalke, K SchultenJournal of molecular graphics 14 (1), 33-38 28057 1996 Scalable molecular dynamics with NAMDJC Phillips, R Braun, W Wang, J Gumbart, E Tajkhorshid, E Villa, C Chipot, …Journal of computational chemistry 26 (16), 1781-1802 11710 […]

Dinamica molecular Informatica

Avances en el diseño de fármacos asistido por computadora – ScienceDirect

El diseño de fármacos asistido por computadora (DIFAC) tiene como objetivos el diseño, optimización y selección de compuestos con actividad biológica. El DIFAC forma parte de un esfuerzo multidisciplinario y tiene numerosas aplicaciones específicas durante el proceso de desarrollo de fármacos. A la fecha ha tenido contribuciones significativas en el diseño de fármacos que se […]

Dinamica molecular Software

Locating Binding Sites in Protein Structures

Paul Labute and Martin SantavyChemical Computing Group Inc.Introduction | Methodology | Results | Summary | References Introduction Active sites in proteins are usually hydrophobic pockets that involve sidechain atoms. It is non-trivial to quantify this rule of thumb. Methods such as [Goodford 1985] or [Miranker 1991] use interaction energies between the receptor and different probes in an […]