Molecular design software is notable software for
molecular modeling, that provides special support for developing
molecular model
A molecular model is a physical model of an atomistic system that represents molecules and their processes. They play an important role in understanding chemistry and generating and testing hypotheses. The creation of mathematical models of mole ...
s ''de novo''.
In contrast to the usual molecular modeling programs, such as for
molecular dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the Motion (physics), physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamics ( ...
and
quantum chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions ...
, such software ''directly'' supports the aspects related to constructing molecular models, including:
*
Molecular graphics
* interactive molecular drawing and
conformational editing
* building polymeric molecules, crystals, and
solvated systems
*
partial charge
In atomic physics, a partial charge (or net atomic charge) is a non-integer charge value when measured in elementary charge units. It is represented by the Greek lowercase delta (šæ), namely šæā or šæ+.
Partial charges are created due to ...
s development
*
geometry optimization
* support for the different aspects of
force field development
Comparison of software covering the major aspects of molecular design
Notes and references
See also
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Molecule editor
*
Molecular modelling
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials scien ...
*
Molecular modeling on GPUs
*
Protein design
*
Drug design
Drug design, often referred to as rational drug design or simply rational design, is the invention, inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic compound, organi ...
*
Force field (chemistry)
*
Comparison of force field implementations
*
Comparison of nucleic acid simulation software
*
Comparison of software for molecular mechanics modeling
This is a list of computer programs that are predominantly used for molecular mechanics calculations.
See also
*CarāParrinello molecular dynamics
*Comparison of force-field implementations
*Comparison of nucleic acid simulation software
* ...
*
List of molecular graphics systems
*
List of software for Monte Carlo molecular modeling
*
List of software for nanostructures modeling
*
Quantum chemistry computer programs
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the HartreeāFock (HF) and some post-HartreeāFock methods. They may also include density functional theory (DFT) ...
*
Quantitative structure-activity relationship
Quantitative may refer to:
* Quantitative research, scientific investigation of quantitative properties
* Quantitative analysis (disambiguation)
* Quantitative verse, a metrical system in poetry
* Statistics, also known as quantitative analysis
...
*
XMD, a classical molecular dynamics software
External links
molecular design''IUPAC'' term definition.
Journal of Computer-Aided Molecular DesignMaterials modelling and computer simulation codesClick2Drug.org
Directory of in silico (computer-aided) drug design tools.
Journal of Chemical Information and ModelingJournal of Computational Chemistry
Science software
Computational chemistry software
Molecular dynamics software
Molecular modelling software