Philip H Handle,Francesco Sciortino
Philip H Handle
We report a numerical test of the Adam-Gibbs relation for the TIP4P/2005 model of water. The configurational entropy is here evaluated as the logarithm of the number of different basins in the potential energy landscape sampled in equilibri...
State-dependent diffusion coefficients and free energies for nucleation processes from Bayesian trajectory analysis [0.03%]
基于贝叶斯轨迹分析的成核过程的状态相关扩散系数和自由能
Max Innerbichler,Georg Menzl,Christoph Dellago
Max Innerbichler
The rate of nucleation processes such as the freezing of a supercooled liquid or the condensation of supersaturated vapour is mainly determined by the height of the nucleation barrier and the diffusion coefficient for the motion across it. ...
Rotational 'cooling' and 'heating' of OH+(3Σ-) by collisions with He: quantum dynamics revealing propensity rules under ion trap conditions [0.03%]
旋转“冷却”和“加热”OH+（3Σ-）与He碰撞：离子陷阱条件下显示倾向规则的量子动力学
L González-Sánchez,R Wester,F A Gianturco
L González-Sánchez
Multichannel scattering calculations are presented for the low-energy collisions of the OH+ cation and He atoms, using an ab initio evaluation of the interaction potential, which had been obtained in earlier work, and a time-independent, mu...
The Influence of the Aromatic Character in the Gas Chromatography Elution Order: The Case of Polycyclic Aromatic Hydrocarbons [0.03%]
气相色谱洗脱顺序中芳香性特征的影响——多环芳烃类物质为例
Jorge O Oña-Ruales,Walter B Wilson,Federica Nalin et al.
Jorge O Oña-Ruales et al.
A link between the aromatic character of polycyclic aromatic hydrocarbons and gas chromatography elution order in columns with a polysiloxane backbone in the stationary phase is reported for the first time. The aromatic character was calcul...
Mesoscale simulations of curvature-inducing protein partitioning on lipid bilayer membranes in the presence of mean curvature fields [0.03%]
各向异性平均曲率场中曲率诱导蛋白在脂质双层膜上的分区行为的介观模拟研究
Jin Liu,Richard Tourdot,Vyas Ramanan et al.
Jin Liu et al.
The membrane-surface migration of curvature-inducing proteins in response to membrane curvature gradients has been investigated using Monte Carlo simulations of a curvilinear membrane model based on the Helfrich Hamiltonian. Consistent with...
Computational study of peptide permeation through membrane: Searching for hidden slow variables [0.03%]
膜肽渗透的计算研究：寻找隐藏的慢变量
Alfredo E Cardenas,Ron Elber
Alfredo E Cardenas
Atomically detailed molecular dynamics trajectories in conjunction with Milestoning are used to analyze the different contributions of coarse variables to the permeation process of a small peptide (N-acetyl-L-tryptophanamide, NATA) through ...
Investigation of the Effect of Finite Pulse Errors on BABA Pulse Sequence Using Floquet-Magnus Expansion Approach [0.03%]
利用Floquet Magnus级数展开法研究脉冲错误对BABA序列的影响
Eugene S Mananga,Alicia E Reid
Eugene S Mananga
This paper presents the study of finite pulse widths for the BABA pulse sequence using the Floquet-Magnus expansion (FME) approach. In the FME scheme, the first order F1 is identical to its counterparts in average Hamiltonian theory (AHT) a...
Insights into copper coordination in the EcoRI-DNA complex by ESR spectroscopy [0.03%]
电子顺磁共振光谱研究EcoRI-DNA复合物中的铜配位环境
Ming Ji,Likun Tan,Linda Jen-Jacobson et al.
Ming Ji et al.
The EcoRI restriction endonuclease requires one divalent metal ion in each of two symmetrical and identical catalytic sites to catalyse double-strand DNA cleavage. Recently, we showed that Cu2+ binds outside the catalytic sites to a pair of...
Courtney Reichhardt,Lynette Cegelski
Courtney Reichhardt
Bacteria associate with surfaces and one another by elaborating an extracellular matrix to encapsulate cells, creating communities termed biofilms. Biofilms are beneficial in some ecological niches, but also contribute to the pathogenesis o...
Investigating the structure of the factor B vWF-A domain/CD55 protein-protein complex using DEER spectroscopy: successes and pitfalls [0.03%]
利用DEER谱学研究因子B的vWF-A结构域/CD55蛋白-蛋白复合物：成功和陷阱
Janet E Lovett,Rachel J M Abbott,Pietro Roversi et al.
Janet E Lovett et al.
The electron paramagnetic resonance technique of double electron-electron resonance (DEER) was used to measure nanometre-scale distances between nitroxide spin labels attached to the complement regulatory protein CD55 (also known as decay a...