Search: chemistry

sci-chemistry/ovito

Open Visualization Tool

sci-CRAN/seacarb

Seawater Carbonate Chemistry

sci-chemistry/tinker

Molecular modeling package that includes force fields, such as AMBER and CHARMM

sci-chemistry/mopac7

Autotooled, updated version of a powerful, fast semi-empirical package

sci-chemistry/bodr

The Blue Obelisk Data Repository listing element and isotope properties

sci-chemistry/ParmEd

Parameter and topology file editor and molecular mechanical simulator engine

sci-chemistry/msms-bin

MSMS very efficiently computes triangulations of Solvent Excluded Surfaces

sci-chemistry/chemex

Program to fit chemical exchange induced shift and relaxation data

sci-chemistry/panav

Probabilistic approach for validating protein NMR chemical shift assignments

sci-chemistry/votca

Versatile Object-oriented Toolkit for Coarse-graining Applications

sci-chemistry/molden

Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac

sci-chemistry/mics

Prediction of Protein Structural Motifs from NMR Chemical Shifts

sci-chemistry/pdbcns

Convert atom names for amino acids/nucleic acid bases between PDB and CNS format

sci-chemistry/openbabel

Interconverts file formats used in molecular modeling

sci-chemistry/gromacs

The ultimate molecular dynamics simulation package

sci-chemistry/molmol

Publication-quality molecular visualization package

sci-chemistry/suitename

The ROC RNA Ontology nomenclature and conformer-list development

sci-chemistry/cluster

Build lists of collections of interacting items

sci-chemistry/propka

pKa-value prediction of ionizable groups in protein and protein-ligand complexes

sci-chemistry/nmrpipe

Spectral visualisation, analysis and Fourier processing

sci-chemistry/browndye

Brownian Dynamics of Biological Molecules

sci-chemistry/probe

Evaluates atomic packing within or between molecules

sci-chemistry/tm-align

Quick & Accurate Structural Alignment

sci-chemistry/xyza2pipe

Cross conversion environment of NMR spectra

sci-chemistry/ctffind

CTF estimation (ctffind, ctftilt)

sci-chemistry/pales-bin

Prediction of alignment from structure

sci-chemistry/sage-jmol-bin

Jmol is a java molecular viever for 3-D chemical structures.

sci-chemistry/chemical-mime-data

A collection of data files to add support for chemical MIME types

sci-CRAN/eChem

Simulations for Electrochemistry Experiments

sci-CRAN/isogeochem

Tools for Stable Isotope Geochemistry

sci-CRAN/rgr

Applied Geochemistry EDA

sci-CRAN/soilchemistry

Computation of Properties Relate... (see metadata)