Ahren W. Jasper,† Przemysław Staszewski,‡,§ Graz3 yna Staszewska,‡,| Nathan E. Schultz,† and Donald G. Truhlar*,† Department of Chemistry and Supercomputing Institute, UniVersity of Minnesota, Minneapolis, Minnesota 55455-0431, Department of Theoretical Foundations of Biomedical Sciences and Medical Informatics, Ludwik Rydygier Medical UniVersity, ul. Jagiellońska 13, 85-067 Bydgoszcz, Poland, ...

Different potential energy functions have predominated in protein dynamics simulations, protein design calculations, and protein structure prediction. Clearly, the same physics applies in all three cases. The differences in potential energy functions reflect differences in how the calculations are performed. With improvements in computer power and algorithms, the same potential energy function ...

In this paper, the numerical solution methods of one- particale, one – dimensional time- independentSchrodinger equation are presented that allows one to obtain accurate bound state eigen values andeigen functions for an arbitrary potential energy function V(x). These methods included the FEM(Finite Element Method), Cooly, Numerov and others. Here we considered the Numerov method inmore details...

An interaction potential at different orientation for the CH4 and CO2 complex was derived at theB3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on somemolecular geometries. The complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. To determine the second virial coefficients B, U(r) is used to obtain themodel’s ...

in this paper, the numerical solution methods of one- particale, one – dimensional time- independentschrodinger equation are presented that allows one to obtain accurate bound state eigen values andeigen functions for an arbitrary potential energy function v(x). these methods included the fem(finite element method), cooly, numerov and others. here we considered the numerov method inmore details...

this work deals with the calculation of franck-condon factors using hua potential function for the first time. the advantages of this function have been mentioned, and the numerical methods are used to obtain franck-condon factors for the following band systems: agreement between the values of this work and those obtained from other works is quite good that verifies the reliability of the prese...

the interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the monte carlo simulation. in this paper we present quantitative results of monte carlo calculations of potential energies of ...

An infinitely long hollow cylinder containing isotropic linear elastic material is considered under the effect of arbitrary boundary stress and thermal condition. The two-dimensional coupled thermoelastodynamic PDEs are specified based on equations of motion and energy equation, which are uncoupled using Nowacki potential functions. The Laplace integral transform and Bessel-Fourier series are u...