Angeliki Giannoulis,Richard Ward,Emma Branigan et al.
Angeliki Giannoulis et al.
Nanometre distance measurements by pulsed electron-electron double resonance (PELDOR) spectroscopy have become an increasingly important tool in structural biology. The theoretical underpinning of the experiment is well defined for systems ...
mtsslSuite: In silico spin labelling, trilateration and distance-constrained rigid body docking in PyMOL [0.03%]
MTSSL套件：基于PyMol的分子内自旋标记、三角定位及距离约束下的刚性对接模拟软件包
Gregor Hagelueken,Dinar Abdullin,Richard Ward et al.
Gregor Hagelueken et al.
Nanometer distance measurements based on electron paramagnetic resonance methods in combination with site-directed spin labelling are powerful tools for the structural analysis of macromolecules. The software package mtsslSuite provides sci...
VO2+-hydroxyapatite complexes as models for vanadyl coordination to phosphate in bone [0.03%]
VO2++羟基磷灰石复合物作为骨中钒配位磷酸的模型
Sergei A Dikanov,Barry D Liboiron,Chris Orvig
Sergei A Dikanov
We describe a 1D and 2D ESEEM investigation of VO2+ adsorbed on hydroxyapatite (HA) at different concentrations and compare with VO2+-triphosphate (TPH) complexes studied previously in detail, in an effort to provide more insight into the s...
Aromatic interactions impact ligand binding and function at serotonin 5-HT2C G protein-coupled receptors: Receptor homology modeling, ligand docking, and molecular dynamics results validated by experimental studies [0.03%]
芳香族相互作用影响五羟色胺5-HT2C G蛋白偶联受体配体结合和功能：通过实验研究验证的受体同源建模、配体对接和分子动力学结果
Tania Córdova-Sintjago,Nancy Villa,Lijuan Fang et al.
Tania Córdova-Sintjago et al.
The serotonin (5-hydroxytryptamine, 5-HT) 5-HT2 G protein-coupled receptor (GPCR) family consists of types 2A, 2B, and 2C that share ~75% transmembrane (TM) sequence identity. Agonists for 5-HT2C receptors are under development for psychose...
Equation of state for a coarse-grained DPPC monolayer at the air/water interface [0.03%]
空气/水界面粗粒化DPPC单层的物态方程
Parag S Adhangale,Donald P Gaver rd
Parag S Adhangale
Pulmonary surfactant, a complex mixture of phospholipids and proteins, secreted by the type II epithelial cells in the lungs, is crucial to reducing the effort required for breathing. A lack of adequate amounts of pulmonary surfactant in un...
A Euclidean Perspective on the Unfolding of Azurin: Spatial Correlations [0.03%]
从欧几里得视角看天蓝素解折叠的空间相关性
Jeffrey J Warren,Harry B Gray,Jay R Winkler et al.
Jeffrey J Warren et al.
We investigate the stability to structural perturbation of Pseudomonas aeruginosa azurin using a previously developed geometric model. Our analysis considers Ru(2,2',6',2″-terpyridine)(1,10-phenanthroline)(His83)-labeled wild-type azurin a...
Fa-Ke Lu,Minbiao Ji,Dan Fu et al.
Fa-Ke Lu et al.
Stimulated Raman scattering (SRS) microscopy has opened up a wide range of biochemical imaging applications by probing a particular Raman-active molecule vibrational mode in the specimen. However, the original implementation with picosecond...
Barrier Crossing in Dihydrofolate Reductasedoes not involve a rate-promoting vibration [0.03%]
二氢叶酸还原酶中的能垒穿越并不涉及促反应振动
Mariangela Dametto,Dimitri Antoniou,Steven D Schwartz
Mariangela Dametto
We have studied atomic motions during the chemical reaction catalyzed by the enzyme dihydrofolate reductase of Escherichia coli (EcDHFR), an important enzyme for nucleic acid synthesis. In our earlier work on the enzymes human lactate dehyd...
A hybrid formalism combining fluctuating hydrodynamics and generalized Langevin dynamics for the simulation of nanoparticle thermal motion in an incompressible fluid medium [0.03%]
结合热流体动力学和广义兰格vin动力学的混合公式模拟不可压缩流体介质中纳米颗粒的热运动
B Uma,D M Eckmann,P S Ayyaswamy et al.
B Uma et al.
A novel hybrid scheme based on Markovian fluctuating hydrodynamics of the fluid and a non-Markovian Langevin dynamics with the Ornstein-Uhlenbeck noise perturbing the translational and rotational equations of motion of the nanoparticle is e...
FeP(Im)-AB Bonding Energies Evaluated with A Large Number of Density Functionals (P = porphine, Im = imidazole, AB = CO, NO, and O(2)) [0.03%]
用大量密度泛函计算FeP(咪唑)-AB(P=卟啉, 咪唑=咪唑, AB=CO, NO和O2)的结合能
Meng-Sheng Liao,Ming-Ju Huang,John D Watts
Meng-Sheng Liao
Sixty-four (64) density functionals, ranging from GGA, meta-GGA, hybrid GGA to hybrid meta-GGA, were tested to evaluate the FeP(Im)-AB bonding energies (E(bond)) in the heme model complexes FeP(Im)(AB) (P = porphine, Im = imidazole, AB = CO...