Exact and efficient analytical calculation of the accessible surface areas and their gradients for macromolecules

R Fraczkiewicz, W Braun�- Journal of computational chemistry, 1998 - Wiley Online Library
… must be analytically calculated. In this article, we describe a new method for calculating
both the surface area and the gradient exactly and efficiently. We use the intersection of Ž . …

A new analytical method for computing solvent‐accessible surface area of macromolecules and its gradients

S Hayryan, CK Hu, J Skřiv�nek…�- Journal of�…, 2005 - Wiley Online Library
… of the gradients of the accessible surface area. Here we describe the procedure for calculating
… We did more accurate testings by calculating the areas of individual atoms as well as the …

Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units

B Zhang, D Kilburg, P Eastman…�- Journal of�…, 2017 - Wiley Online Library
… to efficiently compute accurate volumes and surface areas of … to accumulate volumes and
their gradients on the tree data … , yields accurate analytic volumes and surface areas.64 The …

Novel computer program for fast exact calculation of accessible and molecular surface areas and average surface curvature

OV Tsodikov, MT Record Jr…�- Journal of computational�…, 2002 - Wiley Online Library
… All surface area and curvature calculations are analytic and … of a macromolecule, calculations
of its surface area are both … of surface tension and the right hand side is the gradient of …

MSEED: A program for the rapid analytical determination of accessible surface areas and their derivatives

G Perrot, B Cheng, KD Gibson, J Vila…�- Journal of�…, 1992 - Wiley Online Library
… rapid and accurate method for calculating the accessible surface area. … J~ for one
energy function evaluation plus one gradient … for macromolecules, models based on solvent-accessible

Joint neighbors approximation of macromolecular solvent accessible surface area

G Rychkov, M Petukhov�- Journal of Computational Chemistry, 2007 - Wiley Online Library
… molecules and their gradients with respect to their atomic … unfolded conformations of
macromolecules of any chemical … in evolution of exact analytical methods calculating atomic SASA.…

Develop and test a solvent accessible surface area-based model in conformational entropy calculations

J Wang, T Hou�- Journal of chemical information and modeling, 2012 - ACS Publications
… reasonably accurate approach for calculating conformational … of atoms of macromolecules
are not accessible to solvent. To … In this work, the final rms gradients are all smaller than 1.0 � …

Separation of macromolecules by reversed-phase high-performance liquid chromatography: Pore-size and surface-area effects for polystyrene samples of varying�…

JP Larmann, JJ DeStefano, AP Goldberg…�- …�of Chromatography A, 1983 - Elsevier
… All gradient elution runs were carried out with linear gradients. … For different packings as
in the present study where surface area and pore size are varied but surface chemistry is held …

Solvent accessible surface area and excluded volume in proteins: Analytical equations for overlapping spheres and implications for the hydrophobic effect

TJ Richmond�- Journal of molecular biology, 1984 - Elsevier
… , an exact analytical function for accessible surface area or equivalently the surface area
exterior … The accessible surface areas and gradients for each atom of the protein oxy-myoglobin …

Surface-grafted polymer gradients: Formation, characterization, and applications

RR Bhat, MR Tomlinson, T Wu, J Genzer�- Surface-initiated polymerization�…, 2006 - Springer
… and analysis. Furthermore, we outline methods leading to the formation of orthogonal gradients
two being the procedure by which macromolecules are attached to the surface (cf. Fig. 1). …