Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data [0.03%]
计算化学中的沉浸式虚拟现实技术：量子力学和分子力学术数据的研究与分析
Andrea Salvadori,Gianluca Del Frate,Marco Pagliai et al.
Andrea Salvadori et al.
The role of Virtual Reality (VR) tools in molecular sciences is analyzed in this contribution through the presentation of the Caffeine software to the quantum chemistry community. Caffeine, developed at Scuola Normale Superiore, is specific...
Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems [0.03%]
线性、对称和不对称旋转振动能量的广义振动摄动理论：理论、近似方法及处理中型至大型分子系统的自动化方案
Matteo Piccardo,Julien Bloino,Vincenzo Barone
Matteo Piccardo
Models going beyond the rigid-rotor and the harmonic oscillator levels are mandatory for providing accurate theoretical predictions for several spectroscopic properties. Different strategies have been devised for this purpose. Among them, t...
[Fe-Fe]-hydrogenase Reactivated by Residue Mutations as Bridging Carbonyl Rearranges: A QM/MM Study [0.03%]
通过残基突变复活的铁-铁氢化酶在桥式羰基重排时的反应活性：含量子力学/分子力学的研究
Stefan Motiu,Valentin Gogonea
Stefan Motiu
In the current work, we found aqueous enzyme phase reaction pathways for the reactivation of the exogenously inhibited [Fe-Fe]-hydrogenases by O2, or OH-, which metabolizes to H2O1,2. We used the hybrid quantum mechanics/molecular mechanics...
Quantum Mechanics Approaches to Drug Research in the Era of Structural Chemogenomics [0.03%]
结构化学基因组学时代药物研究的量子力学方法论探究
Andrey V Ilatovskiy,Ruben Abagyan,Irina Kufareva
Andrey V Ilatovskiy
The rapid growth of the available crystallographic information about proteins and binding pockets creates remarkable opportunities for enriching the drug research pipelines with computational prediction of novel protein-ligand interactions....
Human Serotonin 5-HT2C G Protein-Coupled Receptor Homology Model from the β2 Adrenoceptor Structure: Ligand Docking and Mutagenesis Studies [0.03%]
人源血清素5-ht2c g蛋白偶联受体同源模型的配体对接及突变研究（基于β2肾上腺素受体结构）
Tania Có Rdova-Sintjago,Nancy Villa,Clinton Canal et al.
Tania Có Rdova-Sintjago et al.
Activation of the serotonin (5-hydroxytryptamine, 5-HT) 5HT2C G protein-coupled receptor (GPCR) is proposed as novel pharmacotherapy for obesity and neuropsychiatric disorders. In contrast, activation of the 5-HT2A and 5-HT2B GPCRs is assoc...
Molecular Determinants for Ligand Binding at Serotonin 5-HT2A and 5-HT2C GPCRs: Experimental Affinity Results Analyzed by Molecular Modeling and Ligand Docking Studies [0.03%]
分子水平上五羟色胺5-HT2A和5-HT2C GPCRs配体结合的决定因素：实验亲和力结果通过分子建模和配体对接研究进行分析
Tania Córdova-Sintjago,Rajeev Sakhuja,Krishnakanth Kondabolu et al.
Tania Córdova-Sintjago et al.
Ligands that activate the serotonin 5-HT2C G protein-coupled receptor (GPCR) may be therapeutic for psychoses, addiction, and other neuropsychiatric disorders. Ligands that are antagonists at the closely related 5-HT2A GPCR also may treat n...
Relative Stabilities of Transition States Determine Diastereocontrol in Sulfur Ylide Additions onto Chiral N-Sulfinyl Imines [0.03%]
硫叶立德与手性N-磺酰亚胺的加成反应中的非对映选择性由过渡态的相对稳定性决定
E Alan Salter,David C Forbes,Andrzej Wierzbicki
E Alan Salter
Additions of methylphenylsulfonium methylide onto chiral non-racemic N-sulfinyl imines (R'-SO-N=CH-R, R'=t-butyl, R=protected diol), followed by ring closure, yield terminal aziridines with high diastereoselectivity. Control reactions have ...
Quantum Chemical Study of the Mechanism of Action of Vitamin K Carboxylase in Solvent [0.03%]
维生素K羧化酶在溶剂中的作用机制的量子化学研究
Sangwook Wu,Shubin Liu,Charles H Davis et al.
Sangwook Wu et al.
We investigate the post-translational generation of Gla (γ-carboxy glutamic acid) from Glu (glutamic acid) by vitamin K carboxylase (VKC) in solvent. VKC is thought to convert vitamin K, in the vitamin K cycle, to an alkoxide-epoxide form,...
Residue Mutations in [Fe-Fe]-hydrogenase Impedes O(2) Binding: A QM/MM Investigation [0.03%]
[Fe-Fe]氢酶中的残基突变阻碍O₂结合：QM/MM研究
Daniela Dogaru,Stefan Motiu,Valentin Gogonea
Daniela Dogaru
[Fe-Fe]-hydrogenases are enzymes that reversibly catalyze the reaction of protons and electrons to molecular hydrogen, which occurs in anaerobic media. In living systems, [Fe-Fe]-hydrogenases are mostly used for H(2) production. The [Fe-Fe]...
Inactivation of [Fe-Fe]-Hydrogenase by O(2). Thermodynamics and Frontier Molecular Orbitals Analyses [0.03%]
[Fe-Fe]氢酶的氧灭活. 热力学和前线轨道分析
Daniela Dogaru,Stefan Motiu,Valentin Gogonea
Daniela Dogaru
The oxidation of H-cluster in gas phase, and in aqueous enzyme phase, has been investigated by means of quantum mechanics (QM) and combined quantum mechanics-molecular mechanics (QM/MM). Several potential reaction pathways (in the above men...