Provides comprehensive and innovative predictive chemical, spectroscopic, and database management software solutions.

The foremost provider of electronic structure simulation software designed to model a broad range of molecular systems and chemical reactions and mechanism, including ones which are difficult or impossible to observe experimentally. The Gaussian program is used by chemists, physicists, and engineers worldwide to study complex problems in established and emerging areas of chemical and ...

NAMD is a parallel molecular dynamics code for large biomolecular systems. NAMD is free with source code.

Welcome to Acorn NMR Inc. Acorn NMR develops and markets NMR-related software for Windows and Macintosh, and operates an NMR spectroscopy service in Livermore, CA (in the San Francisco Bay area; see map). NUTS NMR data processing software Site Map NMR Spectroscopy Service Other information on this site: General interest NMR topics, including shimming, probes, 2D experiments, baselines, filters, ...

We produce and market software for structure elucidation on the basis of molecular spectra. Our main products are: SpecInfo 3; MassLib; I*SEE; SpecTool; SpecData; AntiBase

WELCOME TO THE UTMB NMR CENTER in the Sealy Center for Structural Biology You have connected to the WWW Home Page of the UTMB NMR Center. We are part of the Sealy Center for Structural Biology and we are in the Dept. of Human Biological Chemistry and Genetics at the University of Texas Medical Branch in Galveston, Texas. Our special interest is the determination of biomolecular structure using ...

ACD/SpecManager - the powerful and flexible software for processing and managing different kinds of experimental spectra. The SpecManager includes modules for the following spectroscopic techniques: NMR, 2D NMR, MS, UV-vis, IR and Raman. To organize your many experimental results, ACD/SpecManager provides a Spectral Data Management System for local or for global data systems: Spectral Data ...

Babel - A Molecular Structure Information Interchange Hub by Pat Walters and Matt Stahl Research Advisor Prof. Dan Dolata Artificial Intelligence in Chemistry Lab Department of Chemistry University of Arizona Tucson, AZ 85721 babel@mercury.aichem.arizona.edu Babel is a program designed to interconvert a number of file formats currently used in molecular modeling. The program is available for ...

The DL_POLY Molecular Simulation Package W. Smith DL_POLY is a general purpose serial/parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith and T.R. Forester under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5) and the ...

Automated optimization and analysis of multi-dimensional Nuclear Magnetic Resonance spectra using NMRanalyst (FRED), AssembleIt, LockIt, and ShimIt.

Software for prediction NMR spectra, internal databases of NMR spectra. ACD/NMR provides the ability to calculate chemical shifts and, where appropriate, coupling constants for a variety of chemical structures.

Home page for Pronto. Software for analysis of NMR spectra of proteins. This free software takes you from the spectra to the list of constraints used in a molecular simulations calculation of a protein structure.

EGO: A Parallel Program for Molecular Dynamics Simulations of Biomolecules Markus Eichinger, Helmut Grubmller, and Helmut Heller Support: MPIbpc, DFG (GR 1590/1-2), EU (BIO4-CT98-0024), VW Foundation, LRZ About the MD program EGO_VIII EGO manual Download EGO source code Download EGO manual (PostScript) References to the developers of EGO_VIII Development of a first version of EGO by Helmut ...

Eric T. La Rosa*, Alan S. Stern, and Jeffrey C. Hoch *Harvard Medical School and The Rowland Institute for Science Copyright (c) 1996 Rowland Institute for Science Part of the Rowland NMR Toolkit Development of this program was supported by the Rowland Institute for Science and by the National Institutes of Health (GM-47467) Thanks to John Choi, Peter Connolly, Youcef Fezoui, Angela Gronenborn, ...

Web page for chemistry professor Alex Bain, NMR specialist ...

1H Chemical Shift Prediction This application uses chemical shift substituent constants to predict the chemical shift for a proton in your compound. Only aliphatic shifts are available. Choose a functional group and then a substitution type for each substituent. The diagram below will help you determine the substitution type for your substiutents. Several examples are available. First, pick a ...

TALOS Program, NMRPipe Software ...

Software Developed at IUNMR Please contact chemnmr@indiana.edu if you would like more information about the software listed below. Mag Res: Magnet Reservation system through the internet Unauthorized users should see the DEMO of Mag Res page. Authorized users should see the official Mag Res page. This reservation system for UNIX-based NMR spectrometers is used to: view the daily schedule for one ...

Software Developed at IUNMR Please contact chemnmr@indiana.edu if you would like more information about the software listed below. Mag Res: Magnet Reservation system through the internet Unauthorized users should see the DEMO of Mag Res page. Authorized users should see the official Mag Res page. This reservation system for UNIX-based NMR spectrometers is used to: view the daily schedule for one ...

NMR Information Server: Software DATA PROCESSING AND ANALYSIS matNMR - matNMR is a highly flexible processing toolbox for NMR and EPR spectra under MATLAB (all platforms). It can read in binary FID's from most commercial spectrometers, process any 1D or 2D spectrum and uses all graphical capabilities that MATLAB has to offer. The program is fully GUI and at all times allows the user to profit ...

Mathcad Documents for Teaching NMR Introduction These Mathcad documents were originally prepared during the NMR Concepts workshops at the University of Rhode Island, July 1995. They were refined for teaching advanced spectroscopy. These documents introduce many of the major concepts in NMR data acquisition and data processing. Because they are interactive, students may change parameters and ...

DASHA (Version 3.48c, May 2000) An overview An overview (DIFFC) Reference Availability System requirements Installation and initialization DASHA (Version 3.48c, May 2000) Model-Free Analysis of Protein Dynamics from Heteronuclear NMR Relaxation Data. Developed by Vladislav Yu. Orekhov, Dmitry M. Korzhnev. Dmitry E. Nolde, Alexander P. Golovanov General advising Prof. Alexander S. Arseniev. An ...

SSIA - Simulation of Sterically Induced Alignment Tensor (C) M. Zweckstetter, 1999 DOWNLOAD Sparc Solaris 5.6 version SGI Irix 6.2 version RedHat Linux 6.0 version Users are encouraged to email the author to be informed about updates and related software. DESCRIPTION for Version 2000.040.11.27 SSIA is a program for predicting the magnitude and orientation of a sterically induced alignment tensor ...

MEX/MEXICO THE McMASTER PROGRAMS FOR EXCHANGE LINESHAPES INTRODUCTION MEXICO and MEX are programs to calculate the lineshapes of exchanging systems with and without scalar coupling. They are intended to provide a simple way of comparing calculated and experimental lineshapes, so that accurate rate measurements can be made. The programs are an implementation of the theory described in (1). MEX ...

Table of Contents Notes on XWINNMR Contents Notes on XWINNMR Marc Guenneugues Jun 9, 1999 Xwinnmr is the software developped by Bruker to monitor their spectrometer (acquire, process and analyse NMR data). It is available on every Bruker spectometer of course, but also on any worstation since the group acquired two floating licenses. The present document is a short and gentle introduction to ...

Downloads The following are a few utilities that the Keeler group has created for use with XWIN-NMR. Please Note The following programs are free if used for academic purposes. There is no warranty for damages caused by using the programs. Without permission from the author(s), you may not distribute the programs. Before you send requests, questions, or bug reports to the author(s), please ...

Java applets for calculating nutation NMR line intensities of half-integer quadrupole spins excited by pulse sequences ...

Protein Structure Determination with LinuxNMR Introduction | Programs | Development | Mailing List | News | Contact LinuxNMR: An Introduction Background and Approach: Protein structure determination by NMR spectroscopy is a time-consuming process which depends upon access to high-field (500-800 MHz) NMR instrumentation for data acquisition, and has historically relied upon on a specialized ...

HyperNMR--A priori prediction of one-dimensional NMR spectra. HyperNMR brings significant new chemistry to the desktop in an easy to use form. ...

MatNMR: a processing toolbox under MATLAB for NMR and EPR spectra ...

FTNMR Spectra in NUTSTM Format This section of the FTNMR FID archive (see below) lists a number of 13C, 1H, and APT free induction decay files in Nuts format (a Windows NMR off-line data processing program). Most of these files are also available on another page of the Archive in Felix for Windows format (another off-line NMR data processing program). Compounds are listed according to increasing ...

SLU | Dep't of Chem | webmail | research | education | staff | contact Some functions to read (processed) Bruker NMR-Data, both 1D and 2D, into Matlab. There is also a function to read MALDI-tof data in XMASS-format. The functions are downloadable from the links to the left. Click below to see the functions on screen. Read NMR-data: readbnmr.m Read NMR-data sets by specifying a portfolio: ...

Home page of Roland Stenutz, Dept of Chemistry, Swedish University of Agricultural Sciences, Uppsala. Main interests are Conformational analysis and NMR-spectroscopy of carbohydrates.