Showing papers by "Kwang S. Kim published in 1985"

Energetics and pattern analysis of crystals of proflavine deoxydinucleoside phosphate complex

Abstract: Emploi de la methode de Monte Carlo suivant metropoles et de potentiels d'interaction de paires atome-atome ab initio pour l'etude du reseau des molecules d'eau autour du complexe 2:1 proflavine: desoxycytidylyl-3,5' guanosine. Bon accord avec les donnees structurales obtenues par diffraction de rayons X

Microscopic effect of an applied voltage on the solvated gramicidin a transmembrane channel in the presence of Na+ and K+ cations

Abstract: Using the previously reported ab initio interaction energies among K+, Na+, water, and Gramicidin A (GA), this report presents Monte Carlo simulations for the microscopic effect of an applied voltage (0.5 V/32 A) on a solvated gramicidin. The reorientation of water molecules due to the applied voltage is found to be marginal for both cations. The energy contribution due to water dipoles was within 10% of the total energy contribution due to the applied voltage. Inside the channel the total energy contribution varied almost linearly along the channel axis; outside the channel the slope of the total energy contribution with respect to the channel axis decreased.

Energetics and pattern analysis of crystals of proflavine deoxydinucleoside phosphate complex

Abstract: Emploi de la methode de Monte Carlo suivant metropoles et de potentiels d'interaction de paires atome-atome ab initio pour l'etude du reseau des molecules d'eau autour du complexe 2:1 proflavine: desoxycytidylyl-3,5' guanosine. Bon accord avec les donnees structurales obtenues par diffraction de rayons X