Move>Other Row>[Row Number of first mmod_Ddrive-out1 group entry](将原始的 Ddrive 条目重命名为 Ddrive Starting Structure,并通过右键单击、Move>Other Row>[第一个 mmod_Ddrive-out1 组条目的行号] 将其移动到 mmod_Ddrive-out1 组的顶部...
This review deals mainly with various aspects of conformational analysis in saturated heterocyclic systems. The following topics are discussed: 1. Conformational equilibria in 2-aryl, 2-ethynyl and 2-vinyl-1, 3-dioxanes in various solvents. 2. The generalized anomeric effect in 1, 3-diazanes ...
Conformational analysis of small molecules: NMR and quantum mechanics calculations Cláudio F.Tormena, inProgress in Nuclear Magnetic Resonance Spectroscopy, 2016 5Conformational preferences in open-chain compounds, and effects of intramolecular hydrogen bonding ...
Klebe G (1995) Toward a more efficient handling of conformational flexibility in computer-assisted modelling of drug molecules. Persp Drug Des Discov 3:85–105 CrossRef Marshall GR, Naylor CB (1990) Use of molecular graphics for structural analysis of small molecules. In: Hansch C, Sammes PG...
In a continuing effort to provide the computational community with a reference work comparing all of the available conformer searching methods, we have exposed the standard set of small molecules to two commonly used stochastic searching techniques. Advantages and limitations of these methods are discuss...
Conformational Analysis of Acyclic α‐Fluoro Sulfur Motifsconformational analysiscrystallographyfluorinegauche effectstereoelectronicsBioactive small molecules containing α‐fluoro sulfur motifs [RS(O) n CH 2 F] are appearing with increasing frequency in the pharmaceutical and agrochemical sectors. Prominent ...
Luque. "Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands" J. Phys. Chem. B. 2015, 119, 1164-1172... Juárez-Jiménez,Jordi,Barril,... - 《Journal of Physical Chemistry B》 被引量: 2发表: 2015年 Evaluation of the performance of 3D vir...
Conformational Heat Capacity of Interacting Systems of Polymers and Small Molecules Specific results for polyethylene (PE), poly(oxyethylene) (POE), poly(oxymethylene) (POM) and polytetrafluoroethylene (PTFE) are presented as examples. ... M Pyda,M Bartkowiak,B Wunderlich - 《IL Policlinico Sezion...
Conformational analysis of three small alcohols - ethanol, propanol, and isopropanol - was carried out by systematically improving the basis set and the level of electron correlation. Correlation energy contributions to conformational energies are strongly basis-set-dependent but accurate energy contributions...
Conformational analysis of (A) cis-1,2-dimethylcyclohexane and (B) trans-1,2-dimethylcyclohexane. The steric energy, ΔH0X of the conformer X can be estimated from the A value of Me (1.74 kcal mol− 1) and the steric interaction between a-Me and e-Me (a-Me ↔ e-Me) which ...