title: GUIMACS - a Java based front end for GROMACS.
abstract: Molecular dynamics simulations have gained importance due to their ability to provide valuable insights into understanding structure-function relationships of biological macromolecules. With increasing computational speeds there has been a substantial demand for optimization of simulation algorithms to obtain results even faster. With this on one hand, the need for ease of operation lies on the other. GUI front end programs are important appurtenances to ease the use of command line programs. Effective use of command line based programs requires basic knowledge of the UNIX shell and at least one of the UNIX based text editors, making it difficult for pure biologists to use them efficiently. GROMACS, a widely used suite of molecular dynamics simulation and analysis programs, is no exception to this. As a matter of fact, the increasing dependency of experimental procedures on computational methods for accentuating certain key experimental findings increases the need for interactivity in use of command-line based packages.
authors: Centre for Biotechnology, Anna University, Chennai, India. kotaonline@gmail.com
authors: Pradeep
authors: P
authors: Kota
mesh_terms: D000465:Algorithms; D001331:Automation; D003198:Computer Simulation; D003201:Computers; D008968:Molecular Conformation; D011381:Programming Languages; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D015203:Reproducibility of Results; D012984:Software; D013329:Structure-Activity Relationship; D014584:User-Computer Interface
chemical_list: D011506:Proteins