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 […]

bioquimica Dinamica molecular

Nuclear receptors (NRs)

Nuclear receptors (NRs) are evolutionary conserved proteins that are expressed in the animal kingdom. The wide-ranging family of NRs contains more than 150 members that are represented by both steroidal and nonsteroidal receptors and by a multitude of orphan receptors, whose physiologically relevant ligands have not yet been identified. Many of these proteins act, in […]

Dinamica molecular Informatica

caver 3.0 Tunnels and channels

Tunnels and channels facilitate the transport of small molecules, ions and water solvent in a large variety of proteins. Characteristics of individual transport pathways, including their geometry, physico-chemical properties and dynamics are instrumental for understanding of structure-function relationships of these proteins, for the design of new inhibitors and construction of improved biocatalysts. CAVER is a […]