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Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.
Algorithms for a finer description of cavities in continuous media and for a more efficient selection of sampling points on the cavity surface are described. Applications to the evaluation of soluteExpand
GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent‐excluding surface
The new algorithm for computing the Solvent‐Excluding Surface included in the GEPOL93 program is described. Expand
Molecular surface area and hydrophobic effect.
Structural dynamics of calmodulin and troponin C.
We present the results of computational simulation studies of the structures of calmodulin (CAM) and troponin C (TNC). Possible differences between the structures of these molecules in the crystalExpand
GEPOL: An improved description of molecular surfaces. I. Building the spherical surface set
The algorithm used by the program GEPOL to compute the Molecular Surface (MS), as defined by Richards, is presented in detail. GEPOL starts like other algorithms from a set of spheres with van derExpand
Molecular volumes and surfaces of biomacromolecules via GEPOL: a fast and efficient algorithm.
A triangular tesselation approach to build up surfaces has been adapted to the study of biomolecules. By using a data-coded generic pentakisdodecahedron each atom is assigned a particular sphereExpand
Calmodulin structure and function: Implication of arginine in the compaction related to ligand binding
Calmodulin (CAM) is a modulatory protein that regulates cellular activity by binding to a large number of proteins. Key elements in the Ca2+-dependent mechanism of interaction between CAM and theExpand
GEPOL: An improved description of molecular surfaces II. Computing the molecular area and volume
The algorithm used by the program GEPOL for a finer description of molecular surface (for a fast calculation of molecular area and volume and for an efficient selection of sampling points) isExpand
Why is glycine a zwitterion in aqueous solution? A theoretical study of solvent stabilising factors
Abstract In this paper an ab initio study of specific and non-specific solvent effects on the glycine zwitterion energetics and formation mechanism is presented. Calculations are carried out at theExpand
Aminoacid zwitterions in solution: Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations
Glycine and alanine aminoacids chemistry in solution is explored using a hybrid three parameters density functional (B3PW91) together with a continuum model. Geometries, energies, and vibrationalExpand