Computing the volume, surface area, mean, and Gaussian curvatures of molecules and their derivatives
… Numerical integration techniques, while practical, are not accurate, and more importantly do
… the computations of surface area of a union of balls described above. Analytical alternatives …
… the computations of surface area of a union of balls described above. Analytical alternatives …
[HTML][HTML] On the estimation of the molecular inaccessible volume and the molecular accessible surface of a ligand in protein–ligand systems
K Konstantinidis, I Karakasiliotis…�- …�Systems Design &�…, 2021 - pubs.rsc.org
… based on the accurate computation of the inaccessible volume … of SASA, atomic solvation
energies and their gradients … approaches for calculating the accessible surface area and …
energies and their gradients … approaches for calculating the accessible surface area and …
[HTML][HTML] An efficient algorithm calculating common solvent accessible volume
IJ Kim, H Na�- Plos one, 2022 - journals.plos.org
… solvent accessible surface area and the solvent accessible … on the protein surfaces (or the
atoms on protein surfaces). The … calculation as discussed in our time complexity analysis in the …
atoms on protein surfaces). The … calculation as discussed in our time complexity analysis in the …
…�of different parameters on the accuracy of computational alanine scanning of protein–protein complexes with the molecular mechanics/generalized born surface area�…
ME Vald�s-Tresanco…�- The Journal of�…, 2023 - ACS Publications
… most critical parameter for getting accurate predictions. The … 1000 steps using the conjugate
gradient method, where the … Normal Modes Analysis or Quasiharmonic Analysis requires …
gradient method, where the … Normal Modes Analysis or Quasiharmonic Analysis requires …
Efficient and accurate density-based prediction of macromolecular polarizabilities
… Accurately and efficiently predicting macromolecules’ … determine the wavefunction for a
macromolecule like a protein, … equations for the whole macromolecule. Computational results …
macromolecule like a protein, … equations for the whole macromolecule. Computational results …
“Hard” Sphere Behavior of “Soft”, Globular-like, Hyperbranched Polyglycerols–Extensive Molecular Hydrodynamic and Light Scattering Studies
A Lezov, A Gubarev, T Kaiser, W Tobaschus…�- …, 2020 - ACS Publications
… ratios f/f sph , a common analytical construct in the area of bio- and polymer-physics, where
f is the translational friction coefficient of the studied macromolecule/particle and f 0 or f sph …
f is the translational friction coefficient of the studied macromolecule/particle and f 0 or f sph …
Effects of surfaces and macromolecular crowding on bimolecular reaction rates
SS Andrews�- Physical Biology, 2020 - iopscience.iop.org
… are densely packed with macromolecules and subdivided by … the concentration gradient
at the effective crowder surface is … to the exposed effective surface area of the reactants, as …
at the effective crowder surface is … to the exposed effective surface area of the reactants, as …
Random sequential adsorption: An efficient tool for investigating the deposition of macromolecules and colloidal particles
… Flory used statistical analysis to calculate the fraction of the … effective and accurate. They are
described in Chapter 4. Sec. … with the surface and S p is the surface area. Experimentally, it …
described in Chapter 4. Sec. … with the surface and S p is the surface area. Experimentally, it …
[HTML][HTML] Applications of water molecules for analysis of macromolecule properties
K Mitusińska, A Raczyńska, M Bz�wka…�- Computational and�…, 2020 - Elsevier
… They introduced a solvent concentration gradient and the … an estimation of how accurate
they are. This problem is caused not only by difficulties in experimental verification of their …
they are. This problem is caused not only by difficulties in experimental verification of their …
Thermodynamic parameters controlling nanoparticle spatial packing in polymer solutions
K Zarybnicka, F Ondreas, P Lepcio, M Kalina…�- …, 2020 - ACS Publications
… surface compete for basic functional groups of the polymer. However, their research was
limited to small specific surface area … w , was calculated via image analysis from binarized TEM …
limited to small specific surface area … w , was calculated via image analysis from binarized TEM …