Molecular modeling in Title/Summary

BALLView

BALLView is a free molecular modeling and molecular graphics tool. It provides fast OpenGL-based visualization of molecular structures, molecular mechanics methods (minimization, MD simulation using the AMBER, CHARMM, and MMFF94 force fields), molecular editing, as well as calculation and visualization of electrostatic properties (FDPB).

• Publisher: Plone Foundation
• Home page: www.ballview.org
• Last updated: April 20th, 2012

MoCalc

MoCalc: Molecular Calculation Interface is a graphical user interface for the molecular modeling programs Gamess1, Mopac2, Tinker3, Babel4 and Rasmol5. MoCalc helps the user in the preparation of input files, the submission of calculations, the analysis of the results and the visualization of the involved chemical structures. Some properties can also be calculated by MoCalc.

• Publisher: Anderson Coser Gaudio
• Last updated: May 28th, 2010

HyperChem

This program is a sophisticated molecular modeling environment that is known for its quality, flexibility, and ease of use. Uniting 3D visualization and animation with quantum chemical calculations, molecular mechanics, and dynamics, HyperChem puts more molecular modeling tools at your fingertips than any other Windows program.

• Publisher: Hypercube, Inc.
• Last updated: February 5th, 2012

Molecular modeling in Description

MacroModel

MacroModel is a program that combines leading force fields, accurate effective solvation models, and advanced conformational searching methods to provide the most complete molecular modeling package suitable for a wide array of research. Force field-based molecular modeling is routinely applied to examine molecular conformations, molecular motion, and intermolecular interactions.

• Publisher: Schrodinger LLC
• Home page: www.schrodinger.com
• Last updated: March 26th, 2015

Biodesigner

Biodesigner is a molecular modeling and visualization program for personal computers. The program is capable of creating homologous models of proteins, evaluate, and refine the models. The program provides multiple file format support (PDB, Hyperchem, Alchemy, Insight, Sybyl).

• Publisher: Piotr Rotkiewicz
• Home page: www.pirx.com
• Last updated: December 14th, 2008

Moil 11

Moil supports the usual set of tools for molecular modeling by classical mechanics, including energy calculations, energy minimization, molecular dynamics, and more. Moil allows for reasonably straightforward conversion of PDB files to computable datasets (coordinate and energy templates).

• Publisher: MOIL11 team
• Home page: cbsu.tc.cornell.edu
• Last updated: April 14th, 2011

HyperChem Lite

HyperChem Lite is an integrated and flexible molecular modeling product for researchers, educators, and students. It is an easy-to-use yet powerful package with capabilities for visualizing, analyzing, and simulating molecules, and for communicating information about molecular structures.

• Publisher: Hypercube, Inc.
• Home page: www.hyper.com
• Last updated: April 11th, 2014

Spartan '16

The latest Spartan'16 release continues collaboration with Q-Chem, and provides a full range of computational models, spanning Molecular Mechanics, Semi-Empirical models, Hartree-Fock Molecular Orbital models, post-Hartree-Fock models including Density Functional and Moller Plesset approaches, as well as Thermochemistry recipes.

• Publisher: Wavefunction, INC
• Home page: www.wavefun.com
• Last updated: November 16th, 2017

Additional Molecular modeling selection

avogadro

Avogadro is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. Built to work easily for students and advanced researchers both.

• Publisher: Avogadro
• Home page: avogadro.cc
• Last updated: December 19th, 2016

Schrodinger Maestro

Schrödinger is designed for developing state-of-the-art chemical simulation software for use in pharmaceutical, biotechnology, and materials science research. Maestro provides many viewing options to accommodate the varied needs of different applications. From biomolecular systems to complex materials, Maestro brings clarity to a wide range of modeled systems.

• Publisher: Schrodinger LLC
• Home page: www.schrodinger.com
• Last updated: March 29th, 2017

MoluCAD

MoluCAD is a full-featured molecular modeling and visualization tool designed for Windows. Originally conceived as an aid for students of organic chemistry, MoluCAD has quickly evolved into much more. The latest version incorporates many advanced features only found in expensive workstation-based modeling packages.

• Publisher: New River Kinematics
• Home page: www.kinematics.com

Molecular Conceptor

The "Molecular Conceptor Learning Series" is an innovative, computer-based learning solution that aims to bring together, in a ready-digested format, knowledge of medicinal chemistry, drug design, cheminformatics, structural bioinformatics and molecular modeling, necessary to the skills, techniques and approaches used by a drug discovery team as a whole.

• Publisher: Synergix Ltd.

MIFit

MIFit is a cross-platform interactive graphics application for molecular modeling, fitting, and refinement of protein structures from x-ray crystallography. MIFit has the following features: - Easy to navigate and manipulate multiple structures and maps. - Improvements in graphics rendering performance.

• Publisher: Rigaku
• Home page: code.google.com

MolPOV

MolPOV is a graphics file converter that reads Brookhaven Protein Data Bank format files and produces a ready-to-render input file for the Persistence of Vision ray tracer (POV-Ray). The PDB files can be from the Brookhaven PDB itself or from any molecular modeling program that can store structures in the PDB format.

• Publisher: University of Florida
• Last updated: July 10th, 2010

Batchman

Developed for with two objectives in mind: to take advantage of sufficiently powerful personal computer to carry out certain calculations thus reducing the calculation workload on some to workstations and to provide to the students an easy to use tool to carry out quantum calculations which would be very useful for students during introductory courses of molecular modeling.

• Publisher: ICOA
• Last updated: October 24th, 2011

GaussView

GaussView is the most advanced and powerful graphical interface available for Gaussian. With GaussView, you can import or build the molecular structures that interest you, set up, launch, monitor and control Gaussian calculations, and retrieve and view the results, all without ever leaving the application.

• Publisher: gaussian.com
• Home page: www.gaussian.com
• Last updated: February 11th, 2019

Molecular Workbench

MW covers a wide range of topics, such as gas laws, fluid mechanics, properties of materials, states of matter, phase change, heat transfer, chemical bonding, chemical reactions, structure-function relationships, the genetic code, protein synthesis, light-matter interactions, electron-matter interactions, and quantum phenomena.

• Publisher: Concord Consortium, Inc.
• Home page: mw.concord.org
• Last updated: October 17th, 2010

ArgusLab

ArgusLab is a program to build graphic representations of molecular models. Using this program, you will be able to show molecular models to pupils, or even design matters by combining different elements. You will be able to include in your model several atoms, residues, groups and calculations.

• Publisher: Planaria Software LLC
• Last updated: March 3rd, 2008