Molecular dynamics free-energy perturbation simulations

Einally, we draw attention to several review articles in this area. In 1986 Lowdin 23 considered various aspects of the historical development of computational QC in view of the development of both conventional supercomputers and large-scale parallel computers. More recently, Weineri24 presented a discussion on the programming of parallel computers and their use in molecular dynamics simulations, free energy perturbation, and large scale ab initio calculations, as well as the use of very elaborate graphical display programs in chemistry research. We also note a review on the use of parallel processors in... 

T.P. Lybrand, Computer simulations of biomolecular systems using molecular dynamics and free energy perturbation methods, in Reviews in Computational Chemistry, Vol. 1, K.B. Lipkowitz, D.B. Boyd (Eds.), VCH, New York, 1990, pp. 295-320. 

Terry P. Lybrand, Computer Simulation of Biomolecular Systems Using Molecular Dynamics and Free Energy Perturbation Methods. 

Lybrand, T. P. 1990. Computer Simulation of Biomolecular Systems Using Molecular Dynamics and Free Energy Perturbation Methods in Reviews in Computational Chemistry, Vol. 1. Lipkowitz. K. B. and Boyd, D. B., Eds., VCH New York. 295. 

Tel. 415-476-4637, fax 415-476-0688, e-mail pak cgl.ucsf.edu Assisted Model Building using Energy Refinement. Energy minimization, molecular dynamics, and free energy perturbation (FEP) calculations. SPASMS (San Francisco Package of Applications for the Simulation of Molecular Systems). VAX, Cray versions. 

T. P. Lybrand, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990), Vol. 1, pp. 295-320. Computer Simulation of Bio-molecular Systems Using Molecular Dynamics and Free Energy Perturbation Methods. T. P. Straatsma, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1996, Vol. 9, pp. 81-127. Free Energy by Molecular Simulation. 

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