Kristopher G Urie,Ekaterina Pletneva,Harry B Gray et al.
Kristopher G Urie et al.
We have developed a geometrical model to study the unfolding of iso-1 cytochrome c. The model draws on the crystallographic data reported for this protein. These data were used to calculate the distance between specific residues in the fold...
Landscape of finite-temperature equilibrium behaviour of curvature-inducing proteins on a bilayer membrane explored using a linearized elastic free energy model [0.03%]
基于双层膜线性弹性自由能模型的曲率诱导蛋白有限温度平衡行为的研究
Neeraj J Agrawal,Joshua Weinstein,Ravi Radhakrishnan
Neeraj J Agrawal
Using a recently developed multiscale simulation methodology, we describe the equilibrium behaviour of bilayer membranes under the influence of curvature-inducing proteins using a linearized elastic free energy model. In particular, we desc...
A unified description of sum frequency generation, parametric down conversion and two-photon fluorescence [0.03%]
和频生成、参数下转换及双光子荧光的统一描述方法
Oleksiy Roslyak,Shaul Mukamel
Oleksiy Roslyak
A superoperator non-equilibrium Green's function formalism is presented for computing nonlinear optical processes involving any combination of classical and quantum optical modes. Closed correlation-function expressions based on superoperat...
Assessment of the CCSD and CCSD(T) Coupled-Cluster Methods in Calculating Heats of Formation for Cu Complexes [0.03%]
CCSD与CCSD(T)耦合簇理论方法计算铜配合物生成热的评估
Michael N Weaver,Kenneth M Merz Jr
Michael N Weaver
Heats of formation for nine complexes of the form CuX(n) (X = Cu, H, O, OH, S, F, F(2), Cl, Cl(2)) were calculated using the CCSD and CCSD(T) coupled cluster methods with the 6-31G** and TZVP basis sets as well as the LANL2DZ basis set/pseu...
Origin of Substituent Effects in Edge-to-Face Aryl-Aryl Interactions [0.03%]
边缘到面芳基-芳基相互作用中的取代基效应的起源
Steven E Wheeler,K N Houk
Steven E Wheeler
Substituent effects in the edge-to-face configuration of the benzene dimer have been studied using modern density functional theory. An accurate interaction potential energy curve has been computed for the unsubstituted dimer using ab initi...
Site-renormalised molecular fluid theory: on the utility of a two-site model of water [0.03%]
位点重整化分子流体理论：两位置水模型的实用性
Kippi M Dyer,John S Perkyns,George Stell et al.
Kippi M Dyer et al.
We propose a simple, two-site model of water, using the familiar three-site Simple Point Charge (SPC) model as a guide. We briefly examine the resulting dielectric and solvation properties of the bulk fluid, both pure and in a three compone...
Jeffrey R Vieregg,Ignacio Tinoco
Jeffrey R Vieregg
We investigate the thermodynamics and kinetics of RNA unfolding and refolding under mechanical tension. The hierarchical nature of RNA structure and the existence of thermodynamic parameters for base pair formation based on nearest-neighbou...
Infrared laser spectroscopy of jet-cooled carbon clusters: structure of triplet C6 [0.03%]
红外激光光谱研究冷聚束碳簇：三重态C6结构研究
H J Hwang,A Van Orden,K Tanaka et al.
H J Hwang et al.
We report the first structural characterization of the triplet isomer of C6. Forty-one rovibrational/fine structure transitions in the nu 4(sigma u) antisymmetric stretch fundamental of the C6 cluster have been measured by diode laser absor...
Far-infrared VRT spectroscopy of two water trimer isotopomers: vibrationally averaged structures and rearrangement dynamics [0.03%]
两个水三聚体同位素异构体的远红外VT光谱：振动加权结构和重新排列动力学
K Liu,M G Brown,M R Viant et al.
K Liu et al.
We report the measurement of far-infrared vibration-rotation tunnelling parallel bands of two partially deuterated water trimer isotopomers: (D2O)2DOH and (H2O)2DOH at 97.2607 cm-1 and approximately 86 cm-1, respectively. The hydrogen bond ...