Solvent accessible
ROLE OF SOLVENT ACCESSIBLE SURFACE AREA (ASA+) AND BALABEN 3D INDEX (J3D) IN BINDING AFFINITY OF TIBO DERIVATIVES
... derivatives. Solvent accessible surface area (3D) of all atoms with positive partial charge (strictly greater than 0) and Balaben 3D index plays vital role in this ...
6
The importance of non accessible crosslinks and solvent accessible surface distance in modelling proteins with restraints from crosslinking mass spectrometry
... the solvent accessible surface by expanding a sphere around each atom; and C, a Breadth-First Search of the grid to calculate the shortest possible SASD between the all residues of ...
11
Computer applications for prediction of protein–protein interactions and rational drug design
... overall chemical composition of protein interfaces does not significantly differ from the rest of the solvent-accessible surface, 61–63 structural analysis and experimental[r] ...
23
Understanding the cross-resistance of oseltamivir to H1N1 and H5N1 influenza A neuraminidase mutations using multidimensional computational analyses
... analysis, solvent accessible surface area, free binding energy calculations, and radius of gyration were performed to gain a precise insight into the binding mode and origin of resistance of oseltamivir in ...
18
Solvent inclusion in the crystal structure of bis[(adamantan 1 yl)methanaminium chloride] 1,4 dioxane hemisolvate monohydrate explained using the computed crystal energy landscape
... percentage solvent-accessible volume in the predicted most stable ...potential solvent-accessible volume of ...with solvent-accessible voids is not conclusive in suggesting that ...
12
The role of water molecules in biomolecular interfaces
... the solvent accessible surface area (ASA), a commonly used algorithm being one defined by Lee and Richards (1971) used by Baker & M urphy (others include Shrake and Rupley, ...f solvent ASA ...
235
Toxicological study of nitrobenzene derivatives against tetrahymena pyriformis using topological parameters
... refractivity, solvent accessible surface area (SASA), shape index (order- 1), shape index (order-2), shape index (order-3), valence connectivity index (order-0), valence connectivity index (order-1) and ...
7
Understanding Nucleic Acid based Materials through Molecular Modeling.
... (a-e) Solvent accessible tunnel’s radius where the light grey bars represent the radius for individual snapshots and the black solid line is a cubic spline fit of the data and (f- j) cylindrical ...
213
2 (p Methoxyphenyl) 3 [o (methylaminothiocarbonyl)phenyl] 1,3,2 oxazaphospholidine 2 sulfide
... There are solvent-accessible voids of 46 A Data collection: SMART Bruker, 1997; cell re®nement: SAINT; data reduction: SMART Bruker, 1997 and SHELXTL Bruker, 1997; programs used to solve[r] ...
19
The Impact of Whole Genome Sequence Data on Drug Discovery—A Malaria Case Study
... The unique site identified in the falcipain-2 specificity sites is solvent accessible, spans two well defined binding pockets and exhibits marked sequence differences re[r] ...
13
“Volumetric and Viscometric Studies on Aqueous Ibuprofen Solutions at Temperatures” by Sulochana Singh, Upendra Nath Dash, India.
... concentration c 1/2 . From Table-1, it is evident that the densities of solutions are greater than that of the solvent and the density values decrease with decrease in concentrations and decrease with increase in ...
5
FACTORS AFFECTING PREPARATION AND PROPERTIES OF NANOPARTICLES BY NANOPRECIPITATION METHODM. J. AnsariDOWNLOAD/VIEW
... Nanoprecipitation was originally developed for nano- encapsulation of hydrophobic drugs [1]. Most of the available literature has reported nanoprecipitation of hydrophobic drugs as original method suffers with the ...
5
Accessible bounds for general quantum resources
... state tomography [6, 60, 61], requiring an exponential number of measurement settings (with respect to system dimension) in the worst-case scenario, although a less intensive overhead can be achieved by restricting to ...
23
A Study on Traffic Emissions from Motor Vehicles and their effects
... are accessible for all vehicles, MEC01 information are accessible for most vehicles, and US06 information are accessible for most autos and for a predetermined number of light ...
6
Towards an Accessible Personal Health Record
... universally accessible, layperson comprehensible, lifelong tool for managing relevant health information, promoting health maintenance and assisting with chronic disease management via an interactive, common data ...
6
A logic with temporally accessible iteration
... (temporally accessible iteration) which naturally subsumes many (virtually all deterministic variants of ) inductive logics, including logics with least fixed point, infla- tionary fixed point, variants of partial ...
12
CapaFS: A globally Accessible File System
... Central authorities have been trusted to coordinate secure collaboration on local area networks. This cannot be done on the Internet. Global distributed systems cannot rely on central authorities for security, without ...
74
Making Bank Accounts Accessible to Offenders
... SUMMARY The National Offender Management Service NOMS, UNLOCK, the National Association of Reformed Offenders and Halifax Bank of Scotland HBOS pilot project to provide bank accounts to [r] ...
26
Making hurricane track data accessible
... The main impact of the tool is that exploratory interactive visualisation is now being used by the storm track modellers to a validate and improve model outputs, b discuss outputs with t[r] ...
5
The accessible chromatin landscape of the human genome
... normalized DNaseI sensitivity in the ENCODE common cell line K562 to normalized ChIP- seq signals from all 42 transcription factors mapped by ENCODE ChIP-seq 14 in this cell type (Fig. 2). Simple summation of the ...
19