Results 61 to 70 of about 221,358 (307)
ELECTROSTATICS IN COMPUTER-AIDED DRUG DESIGN
TASK Quarterly, 1998 Hydrogen bonds and charge-charge interactions, determined by molecular electrostatics, play essential role in biopolymer-ligand associations. Accordingly, electrostatics is crucial in the qualitative and quantitative characterisation of the binding of ...
GABOR NARAY-SZABO, PETER MATYUS
doaj
High VoltageUnderstanding the impulse discharge behaviour of natural ester (NE) is crucial for its safe application in high‐voltage transformers. The ionisation potential (IP) of triglycerides plays a significant role in the process of molecular ionisation during ...
Jingwen Zhang +4 more
doaj +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2019 In the title compound, C10H10N2OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 Å) and the pyridazine ring is non-planar.
Said Daoui +6 more
doaj +1 more source
Modulation of Homer1 EVH1 domain internal dynamics by putative autism‐associated mutations
FEBS Letters, EarlyView.The putative autism‐associated M65I and S97L variants of the EVH1 domain of the postsynaptic scaffold protein Homer1 do not exhibit substantial changes in their overall structure or partner binding. Both of them, but especially the M65I variant, show altered internal dynamics relative to the wild‐type domain on the μs‐ms timescale, indicated by the ...
Fanni Farkas +6 more
wiley +1 more source
Symmetry breaking and electrostatic attraction between two identical surfaces [PDF]
, 2009 This paper was presented at the 2nd Micro and Nano Flows Conference (MNF2009), which was held at Brunel University, West London, UK. The conference was organised by Brunel University and supported by the Institution of Mechanical Engineers, IPEM, the ...
Chang, HC +2 more
core
Analytic gradients for the electrostatic embedding QM/MM in periodic boundary conditions using particle-mesh Ewald sums and electrostatic potential fitted charge operators [PDF]
Long-range electrostatic effects are fundamental for describing chemical reactivity in the condensed phase. Here, we present the methodology of an efficient quantum mechanical/molecular mechanical (QM/MM) model in periodic boundary conditions (PBC ...
Simone, Bonfrate +2 more
core +1 more source
Comparative Analysis of Electrostatic Models for Ligand Docking
Frontiers in Molecular Biosciences, 2019 The precise modeling of molecular interactions remains an important goal among molecular modeling techniques. Some of the challenges in the field include the precise definition of a Hamiltonian for biomolecular systems, together with precise parameters ...
Geraldo Rodrigues Sartori +1 more
doaj +1 more source
Mapping the molecular electrostatic potential of fullerene [PDF]
Egyptian Journal of Chemistry, 2019 Fullerene (C60) as well as fullerene based systems show unique properties dedicating them for many applications. Accordingly, the present work carried out to study the molecular electrostatic potential ESP of C60. C60 and their decorated ZnO and OZn interacted with halides as XOZn where X is the halides F; Cl and Br respectively. The studied structures
openaire +1 more source
FEBS Letters, EarlyView.An unexpected alternative interaction site for ethyl viologen was identified in formate dehydrogenase 1 from Methylorubrum extorquens. Combined mutagenesis, kinetic analysis, and docking revealed that aromatic residues near an iron–sulfur cluster enable flavin mononucleotide‐independent electron transfer, offering a framework for engineering improved ...
Eleni G. Poloniataki, Yong Hwan Kim
wiley +1 more source
Molecular Potential Energies from Experimental Electric Field and Electrostatic Potential at Nuclei [PDF]
, 2019 In this paper, the molecular electrostatic potential energy V is first estimated from the electric field generated by an experimental electron density. Once the high resolution X-ray diffraction data are fitted against the Hansen–Coppens multipole model,
Nour-Eddine Ghermani +1 more
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