Free Energy Calculations Based on Coupling Proximal Distribution Functions and Thermodynamic Cycles

study of hash functions based on chaotic maps

توابع درهم نقش بسیار مهم در سیستم های رمزنگاری و پروتکل های امنیتی دارند. در سیستم های رمزنگاری برای دستیابی به احراز درستی و اصالت داده دو روش مورد استفاده قرار می گیرند که عبارتند از توابع رمزنگاری کلیددار و توابع درهم ساز. توابع درهم ساز، توابعی هستند که هر متن با طول دلخواه را به دنباله ای با طول ثابت تبدیل می کنند. از جمله پرکاربردترین و معروف ترین توابع درهم می توان توابع درهم ساز md4, md...

Studies on free energy calculations. I. Thermodynamic integration using a polynomial path

The difference in the free energy of hydration between the C, and aR conformations of alanine dipeptide at infinite dilution is computed using Monte Carlo method in a canonical ensemble with the united-atom AMBER force field. The recently introduced polynomial path with different exponents for the calculation of liquid state free energies using thermodynamic integration (TI) is tested. This is ...

Thermodynamic framework for identifying free energy inventories of enzyme catalytic cycles.

Pauling's suggestion that enzymes are complementary in structure to the activated complexes of the reactions they catalyze has provided the conceptual basis to explain how enzymes obtain their fantastic catalytic prowess, and has served as a guiding principle in drug design for over 50 y. However, this model by itself fails to predict the magnitude of enzymes' rate accelerations. We construct a...

Free energy calculations and ligand binding.

EXCESS THERMODYNAMIC PROPERTIES CALCULATIONS FOR ALCOHOLS IN INERT SOLVENTS BASED ON FOURIER TRANSFORM INFRARED SPECTROSCOPY MEASUREMENTS

Self-association of alcohols; including ethanol, methanol, cyclopentanol and octanol in separate mixtures with inert solvents have been studied using FT-IR spectroscopy. Except for the band at 3640 cm–1 in the IR spectrum of the alcohols which is due to the monomer species, the presence of other bands in the region of stretching vibrational frequencies of OH (3100-3700 cm–1) are attributed to t...