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Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics
The objective of WODCA is to assist the organic chemist in each step of the synthesis planning process.
Maxwell: multipole expansion for condensed phases
ALOGPS is the most accurate program to predict lipophilicity and aqueous solubility of molecules
Software for evaluating the electrostatic properties of nanoscale biomolecular systems
ASAD is a software package developed for creating and integrating chemistry schemes in atmospheric models without the need to write any FORTRAN code to solve the chemical rate equations.
Configurational Bias Monte Carlo (CBMC) to compute thermodynamic properties of flexible molecules.
Chemicalinventory is a web application that manage the chemical stock in a laboratory-, production- or other facilities, where chemicals must be safely stored, easily found and tracked.
ChemSol is designed for the calculations of solvation energies by using Langevin Dipoles (LD) model of the solvent and ab initio calculations.
CHIMP aims to provide a complete suite of tools for the investigation and modeling of chemical systems. It currently is able to parse chemical reaction mechanisms and run kinetic Monte Carlo simulations on the reacting system.
DelPhi provides numerical solutions to the Poisson-Boltzmann equation (both linear and nonlinear form) for molecules of arbitrary shape and charge distribution.
The DL_MESO Mesoscale Simulation Package
Problem Solving Environment (PSE) in the field of computational electrochemistry.
Frowns is a chemoinformatics toolkit geared toward rapid development of chemistry related algorithms.
GenChemLab is an OpenGL-based application intended to simulate several common general chemistry exercises.
Gibbs-ensemble simulation with cavity-biased insertion
Protein-Protein Docking and Protein-Ligand Docking.
Isotopic Pattern Calculator: IPC is a program that calculates the isotopic distribution of a given chemical formula.
Kintecus is a powerful Industrial Strength/Research Grade chemical modeling software for simulation of combustion, nuclear, biological, enzyme, atmospheric and many other chemical kinetic and equilibrium processes.
laueX is a program dedicated to the simulation and indexation of Laue diagrams.
LENNARD-JONES MOLECULAR DYNAMICS SIMULATION-Noble Gas Simulator
The aim of the LSD program is to find all possible molecular structures of an organic compound that are compatible with its spectroscopic data.
massXpert is about mass spectrometry
Calculate macromolecular volume
ENZYMIX is a macromolecular simulation program + POLARIS is a fast converging computational software based on the Protein Dipoles-Langevin Dipoles approach.
Naccess is a stand alone program that calculates the accessible area of a molecule from a PDB (Protein Data Bank) format file.
The Nucleic Acid Modeling Tool(NAMOT) is a program to allow users to manipulate molecular models of nucleic acids based on a set of reduced co-ordinates.
OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor harmonic oscillator approximation (RRHOA), with taking into account internal rotations and vibration anharmonicity.
A Software Package for Analyzing Potentiometric Titration Data and Optimizing Surface Protonation Models.
PyDespike is a program to graphically process (ie. despike) Raman and other spectroscopic data.
This program has been used extensively in studies of spectroscopic and conformational properties of molecules in solution and proteins.
SimSoup is a project for the investigation of non-genetic mechanisms of evolution, especially evolution of chemical networks in the context of the Origin of Life.
SSIA - Simulation of Sterically Induced Alignment Tensor.
The program TRITON is a graphical tool for computational aided protein engineering.
Wsearch32 is a mass spectrometry program that can read over 20 different Mass spectral file formats and is used to display GC/MS data.