'Atom types' presentation slideshows

Fundamentals of Rietveld Refinement I. XRD Pattern Simulation

3.48k views • 54 slides

Molecular Simulation

Molecular Simulation. ??? ???? ???????????. Empirical Force Field. http://life.nctu.edu.tw/~jkhwang/molsim. Free software. VMD & NAMD Molecular Dynamics, Graphics (OpenGL) SwissPDB Viewer Minimization, Modeling, Graphics (OpenGL) Cn3D Strutcure alignment, Graphics (OpenGL) Rasmol

715 views • 52 slides

X-ray Diffraction Techniques for Materials Characterization

1.84k views • 52 slides

Current Trends

Current Trends. bioinformatics. Covered by this lecture. Cycle of optimization in the drug discovery pipeline. Are we literally running in circles ?. Source: D.K. Agrafiotis et al. Nature.Rev.Drug.Discov. 1 (2002) 337. Prodrugs.

691 views • 48 slides

Chapter 4

Chapter 4. Imperfections in Solids. Why Study Imperfections in Solids?. Properties of materials are affected by the presence of imperfections Crystalline defect: a lattice irregularity having one or more of its dimensions in the order of an atomic diameter

832 views • 47 slides

Setup of substance libraries for high thoughput screening (I)

Setup of substance libraries for high thoughput screening (I). automated Test of >1000 compounds on the target. Requires the synthesis of the corresponding number of substances and processing of the results. step: choice of target. Flow of information in a drug discovery pipeline.

589 views • 46 slides

PLATON/CheckCIF Issues

Ton Spek Utrecht University The Netherlands Bruker User Meeting UCSD, La Jolla, March 22-24, 2012. PLATON/CheckCIF Issues. Structure validation is an ongoing project due to changes in procedures, software and hardware

614 views • 35 slides

Mamadou S. Diallo 1, 2 1 Materials and Process Simulation Center, Beckman Institute, California Institute of Technolog

594 views • 33 slides

Molecular Mechanics - Force Field Method

Applied Statistical Mechanics Lecture Note - 6. Molecular Mechanics - Force Field Method. ????? ??????? ???. Introduction. Force Field Method vs. Electronic Structure Method Force field method : based on Molecular Mechanics Electronic structure method : based on Quantum Mechanics.

825 views • 32 slides

Molecular Dynamics Simulation (a brief introduction)

Molecular Dynamics Simulation (a brief introduction) by Giff Ransom A Digital Laboratory

953 views • 31 slides

Scientific & technical presentation Structure Visualization with MarvinSpace

Scientific & technical presentation Structure Visualization with MarvinSpace. Oct 200 6. Description of MarvinSpace. high performance 3D molecule visualization tool WEB enabled, platform independent available as standalone application with an easy-to-use GUI Java Applet

793 views • 27 slides

Chemistry 6440 / 7440

Chemistry 6440 / 7440. Molecular Mechanics. Resources. Grant and Richards, Chapter 3 Leach, Chapter 3 Jensen, Chapter 2 Cramer, Chapter 2 Burkert and Allinger, Molecular Mechanics (ACS Monograph 177, 1982) Bowen and Allinger, Rev. Comput. Chem. 2, 81 (1991). Empirical Force Fields.

384 views • 25 slides

Molecular Mechanics

Divya K m Assistant Professor Dept of Chemistry NSS college Pandalam. Molecular Mechanics. Empirical Force Fields. PES calculated using empirical potentials fitted to experimental and calculated data composed of stretch, bend, torsion and non-bonded components

515 views • 24 slides

AMBER Parameters for Pseudouridine

AMBER Parameters for Pseudouridine. Delon Wilson Advisor: J. SantaLucia. Outline. Introduction and Motivation Pseudouridine & Modified Nucleic Acids Atomic charge in MM RESP/ Method The MEP Charge Fitting with Restraints Results Conclusion. Nucleic Acid Structure. Phosphate.

539 views • 21 slides

Data Flow

Information about Laue symmetry or lattice centering. SMART. SADABS. SAINT. copy to sad.p4p. XPREP. SHELX. Editor or XP. Data Flow. 04000-n.xxx 04000-1.p4p. 04000-n.raw 04000-n._ls 04000-m.p4p. sad.hkl sad.abs. sad.prp name.ins name.hkl. name.ins. name.res

300 views • 18 slides

2. Modeling of small systems

2. Modeling of small systems. Building the model What is the optimal conformation of a molecule? What is the relative energy of a given conformation? What does the charge distribution look like? Does a molecule form dimers? Does molecule A fit into a cavity of molecule B?

317 views • 17 slides

Balancing Chemical Equations: The Atom Conservation Approach

Lecture #8. Balancing Chemical Equations: The Atom Conservation Approach. Chemistry 142 B James B. Callis, Instructor Autumn Quarter, 2004. Chemical Equations. Qualitative Information :. Reactants. Products. States of Matter: ( s ) solid ( l ) liquid ( g ) gaseous

470 views • 14 slides

An analysis of pdb-care (PDB CArbohydrate REsidue check): a program to support annotation of complex carbohydrate struct

342 views • 12 slides