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FEP calculations have been used for studying host–guest binding energetics, pKa predictions, solvent effects on reactions, and enzymatic reactions. Other applications are the virtual screening of ligands in drug discovery, in silico mutagenesis studies [2] [3] and antibody affinity maturation. [4]
This method, also called Free energy perturbation (or FEP), involves sampling from state A only. It requires that all the high probability configurations of super state B are contained in high probability configurations of super state A, which is a much more stringent requirement than the overlap condition stated above.
Open-source suite focused on electronic-structure calculations and MD (particularly CPMD), popular for its flexibility and extensive community support. Free open source GNU GPLv2 or later Quantum ESPRESSO: SAMSON: Yes Yes Yes Yes No No Yes No No Computational nanoscience (life sciences, materials, etc.).
These calculations are based on the methods: empirical valence bond (EVB), free energy perturbation (FEP), and linear interaction energy (LIE), as well as, more recently, also path integral calculations using the bisection quantum classical path (BQCP) approach.
Front-end loading (FEL), also referred to as Front-End Engineering Design (FEED), Front End Planning (FEP), pre-project planning (PPP), and early project planning, is the process for conceptual development of projects in processing industries such as upstream oil and gas, petrochemical, natural gas refining, extractive metallurgy, waste-to-energy, biotechnology, and pharmaceuticals.
William L. Jorgensen (born October 5, 1949, in New York) is a Sterling Professor of Chemistry at Yale University. [1] He is known for his work in the field of computational chemistry.
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A. R. Forouhi and I. Bloomer deduced dispersion equations for the refractive index, n, and extinction coefficient, k, which were published in 1986 [1] and 1988. [2] The 1986 publication relates to amorphous materials, while the 1988 publication relates to crystalline.