Results 71 to 80 of about 2,359,470 (362)
Performance evaluation of flexible macrocycle docking in AutoDock
QRB Discovery, 2022 Macrocycles represent an important class of ligands, both in natural products and designed drugs. In drug design, macrocyclizations can impart specific ligand conformations and contribute to passive permeation by encouraging intramolecular H-bonds ...
Matthew Holcomb +3 more
doaj +1 more source
Theoretical study of intramolecular vibrational relaxation of acetylenic CH vibration for v=1 and 2 in large polyatomic molecules (CX3)3YCCH, where X=H or D and Y=C or Si [PDF]
, 1993 Quantum calculations are reported for the intramolecular vibrational energy redistribution and absorption spectra of the first two excited states of the acetylenic CH stretch vibration in the polyatomic molecules (CX3)3YCCH, where X=H or D and Y=C or Si.
Marcus, R. A., Stuchebrukhov, A. A.
core +1 more source
Rekayasa Mesin, 2021 The addition of bio-additive in gasoline was needed in order to improve the anti-knock quality. The bio-additive used was orange peel in the form of essential oil.
Musyaroh Musyaroh +3 more
doaj +1 more source
Towards the molecular workshop: entropy-driven designer molecules, entropy activation, and nanomechanical devices [PDF]
, 2002 We introduce some basic concepts for designer molecules with functional units which are driven by entropic rather than energetic forces. This idea profits from the mechanically interlocked nature of topological molecules such as catenanes and rotaxanes, which allows for mobile elements whose accessible configuration space gives rise to entropic ...
arxiv +1 more source
Role of the central cations in the mechanical unfolding of DNA and RNA G-quadruplexes. [PDF]
, 2015 Cations are known to mediate diverse interactions in nucleic acids duplexes but they are critical in the arrangement of four-stranded structures. Here, we use all-atom molecular dynamics simulations with explicit solvent to analyse the mechanical ...
Arias-Gonzalez, JR +4 more
core +6 more sources
Advanced Engineering Materials, EarlyView.Molecular dynamics simulations are advancing the study of ribonucleic acid (RNA) and RNA‐conjugated molecules. These developments include improvements in force fields, long‐timescale dynamics, and coarse‐grained models, addressing limitations and refining methods.
Kanchan Yadav, Iksoo Jang, Jong Bum Lee
wiley +1 more source
A Computational Workflow to Predict Biological Target Mutations: The Spike Glycoprotein Case Study
Molecules, 2023 The biological target identification process, a pivotal phase in the drug discovery workflow, becomes particularly challenging when mutations affect proteins’ mechanisms of action.
Pietro Cozzini +3 more
doaj +1 more source
Direct Ink Writing of Conductive Hydrogels
Advanced Functional Materials, EarlyView.This review examines the use of direct ink writing (DIW) for fabricating conductive hydrogels with customizable 3D structures. It outlines the rheological requirements for successful DIW, followed by an exploration of the materials and ink formulations used to impart electronic and/or ionic conductivity to hydrogels while maintaining printability ...
Monica Ho +6 more
wiley +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2015 In the dinuclear title complex, [Ag2Cl2(C7H8N2S)(C25H22P2)2]·0.5CH3CN, each AgI ion displays a distorted tetrahedral coordination geometry with two P atoms from two bis(diphenylphosphanyl)methane (dppm) ligands, one bridging chloride ion, one terminal ...
Arunpatcha Nimthong-Roldán +2 more
doaj +1 more source
Ab initio Molecular Dynamics Study of Glycine Intramolecular Proton Transfer in Water [PDF]
, 2005 We use ab initio molecular dynamics simulations to quantify structural and thermodynamic properties of a model proton transfer reaction that converts a neutral glycine molecule, stable in the gas phase, to the zwitterion that predominates in aqueous solution.
arxiv +1 more source