'Link atom' diaporamas de présentation

Link atom - PowerPoint PPT Presentation

QM/MM Modelling

QM/MM Modelling

QM/MM Modelling. Paul Sherwood CLRC Daresbury Lab. P.sherwood@dl.ac.uk. Plan for the course. Tuesday p.m Lecture 1 Lecture 2 Wednesday a.m. Lecture 3 Wednesday p.m. Practical Session. QM/MM Modelling Lecture 1 Concepts and Theory. Overview. Rationale Notation

★ ★ ★ ★ ★

1.93k views • 119 slides
QM /MM C alculations and A pplications to Biophysics

QM /MM C alculations and A pplications to Biophysics

QM /MM C alculations and A pplications to Biophysics. Marcus Elstner Physical and Theoretical Chemistry, Technical Universi ty of Braunschweig. N. Proteins, DNA, lipids. Computational challenge. ~ 1.000-10.000 atoms in protein ~ ns molecular dynamics simulation

★ ★ ★ ★ ★

553 views • 55 slides
Workshop Session

Workshop Session

Workshop Session. Workshop Preparation. ChemShell overview Introduction to Tcl Script basics Modules overview creating Input data objects dl_poly gamess QM/MM Methods hybrid QM/MM models available Input examples ChemShell GUI. ChemShell. A Tcl interpreter for Computational Chemistry

★ ★ ★ ★ ★

652 views • 50 slides
QM/MM Modelling Lecture 1 Concepts and Theory

QM/MM Modelling Lecture 1 Concepts and Theory

QM/MM Modelling Lecture 1 Concepts and Theory. Overview. Rationale Notation inner, outer boundary, link etc Historical overview Energy expression Additive vs Subtractive QM/MM Coupling Mechanical, electrostatic, polarised Link Atom treatments Choice of QM and MM models

★ ★ ★ ★ ★

694 views • 47 slides
Electron transfer through proteins

Electron transfer through proteins

Electron transfer through proteins. Myeong Lee (02/20/2006). Agenda. Free energy calculations Hybrid QM/MM approach Solvent models (effects) Further issues Sample systems. Redox-active prosthetic groups (coenzymes) [Fe-S] clusters Cytochrome c - heme NAD, FAD

★ ★ ★ ★ ★

332 views • 14 slides

View Link atom PowerPoint (PPT) presentations online in SlideServe. SlideServe has a very huge collection of Link atom PowerPoint presentations. You can view or download Link atom presentations for your school assignment or business presentation. Browse for the presentations on every topic that you want.