Ron Elber
Ron Elber
The calculations of minimal work pathways (MWP) are considered. These pathways are useful for efficient free energy calculations and in designing Candidate Monte Carlo Moves, which enables efficient sampling of rough landscapes (Nilmeier, J...
Jonathan Tennyson
Jonathan Tennyson
The carbon trimer, C 3 also known as propadienediylidene, is a quasi-linear molecule with an unusual electronic structure and a very flat bending potential in its ground electronic state. C 3 is an important species in astrophysics and ...
Backbone Hydration of α-Helical Peptides: Hydrogen-Bonding and Surface Hydrophobicity/Hydrophilicity [0.03%]
α-螺旋多肽主链氢键网络的水化作用及其表面疏水性和亲水性的影响
Ali Eltareb,Janel Rivera-Cancel,Gustavo E Lopez et al.
Ali Eltareb et al.
The stability of proteins and small peptides depends on the way they interact with the surrounding water molecules. For small peptides, such as α-helical polyalanine (polyALA), water molecules can weaken the intramolecular hydrogen-bonds (...
A hyperfine-resolved spectroscopic model for vanadium monoxide (51V16O) [0.03%]
原子核自旋诱导的Vanadium Oxide的超精细光谱模型(51V16O)
Charles A Bowesman,Sergei N Yurchenko,Jonathan Tennyson
Charles A Bowesman
Vanadium monoxide ( 51 V 16 O) is believed to play an important role in the atmospheres of hot-Jupiters, but high-resolution studies have so far failed to detect it, at least in part because of the inaccuracy of available lists. It is l...
Crystallographic orientation dependence of work function: carbon adsorption on Au surfaces [0.03%]
功函数的晶体取向依赖性：Au表面的碳吸附
H Z Jooya,X Fan,K S McKay et al.
H Z Jooya et al.
We investigate the work function (WF) variation of different Au crystallographic surface orientations with carbon atom adsorption. Ab initio calculations within density-functional theory are performed on carbon deposited (100), (110), and (...
Structure and interaction of therapeutic proteins in solution: a combined simulation and experimental study [0.03%]
溶液中治疗蛋白的结构及相互作用：结合模拟与实验的研究
Suman Saurabh,Zongyi Li,Peter Hollowell et al.
Suman Saurabh et al.
The aggregation of therapeutic proteins in solution has attracted significant interest, driving efforts to understand the relationship between microscopic structural changes and protein-protein interactions determining aggregation processes...
Visualization of Electron Density Changes Along Chemical Reaction Pathways [0.03%]
化学反应路径中的电子密度变化可视化研究
Chance Lander,Vardhan Satalkar,Junjie Yang et al.
Chance Lander et al.
We propose a simple procedure for visualizing the electron density changes (EDC) during a chemical reaction, which is based on a mapping of rectangular grid points for a stationary structure into (distorted) positions around atoms of anothe...
M-Chem: a Modular Software Package for Molecular Simulation that Spans Scientific Domains [0.03%]
M-Chem：一款跨学科分子模拟模块化软件包
Jagna Witek,Joseph P Heindel,Xingyi Guan et al.
Jagna Witek et al.
We present a new software package called M-Chem that is designed from scratch in C++ and parallelized on shared-memory multi-core architectures to facilitate efficient molecular simulations. Currently, M-Chem is a fast molecular dynamics (M...
William P Krekelberg,Vincent K Shen
William P Krekelberg
We investigate the thermodynamic properties of various super-critical model adsorptive systems with different fluid-solid attractive strengths using the confined-density virial expansion, with coefficients calculated using the Mayer-samplin...
Molecular Magnetizabilities Computed Via Finite Fields: Assessing Alternatives to MP2 and Revisiting Magnetic Exaltations in Aromatic and Antiaromatic Species [0.03%]
有限场计算分子磁率性：评估MP2的替代方法并重新审视芳香族和反芳香族物质中的磁激发效应
Tim Stauch,Brad Ganoe,Jonathan Wong et al.
Tim Stauch et al.
Magnetic properties of molecules such as magnetizabilities represent second order derivatives of the energy with respect to external perturbations. To avoid the need for analytic second derivatives and thereby permit evaluation of the perfo...