搜索结果: 1-15 共查到“知识库 理学 H-bond”相关记录33条 . 查询时间(0.031 秒)
Dissecting Proton Delocalization in an Enzyme’s Hydrogen Bond Network with Unnatural Amino Acids
Dissecting Proton Delocalization Enzyme’s Hydrogen Bond Network Unnatural Amino Acids
2016/5/25
Extended hydrogen bond networks are a common structural motif of enzymes. A recent analysis proposed quantum delocalization of protons as a feature present in the hydrogen bond network spanning a tria...
Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site
ab initio path integral molecular dynamics enzyme hydrogen bonding nuclear quantum effects proton delocalization
2016/5/25
Enzymes use protein architectures to create highly specialized structural motifs that can greatly enhance the rates of complex chemical transformations. Here, we use experiments, combined with ab init...
Putative Hydrogen Bond to Tyrosine M208 in Photosynthetic Reaction Centers from Rhodobacter capsulatus Significantly Slows Primary Charge Separation
Coagulation Nano TiO2 Nano Al2O3 Breakage Fractal dimension
2016/5/25
Slow, ～50 ps, P* → P(+)HA(-) electron transfer is observed in Rhodobacter capsulatus reaction centers (RCs) bearing the native Tyr residue at M208 and the single amino acid change of isoleucine at M20...
A conserved water-mediated hydrogen bond network defines bosutinib’s kinase selectivity
Humans Water Quinolines Nitriles Aniline Compounds src-Family Kinases Amino Acid Substitution Conserved Sequence Substrate Specificity Hydrogen Bonding
2016/5/25
Kinase inhibitors are important cancer drugs, but they tend to display limited target specificity, and their target profiles are often challenging to rationalize in terms of molecular mechanism. Here ...
Quantitative Dissection of Hydrogen Bond-Mediated Proton Transfer in the Ketosteroid Isomerase Active Site
active site environment computational modeling enzyme catalysis protein electrostatics protein semisynthesis
2016/5/25
Hydrogen bond networks are key elements of protein structure and function but have been challenging to study within the complex protein environment. We have carried out in-depth interrogations of the ...
Toward an antibody peptidase: Mechanistic studies of peptide-bond hydrolysis
Antibody peptide enzyme hydrolysis peptide peptide bond hydrolysis temperature primary amine derivatives
2014/12/11
To maximize the probability of obtaining an antibody peptidase, an efficient assay for the hydrolysis of peptide bonds was developed. Two methods for detecting the uncatalyzed rate of hydrolysis of a ...
Bond percolation on isoradial graphs
Bond percolation isoradial graph rhombic tiling Penrose tiling inhomogeneous percolation universality
2012/4/18
In an investigation of percolation on isoradial graphs, we prove the criticality of canonical bond percolation on isoradial embeddings of planar graphs, thus extending celebrated earlier results for h...
Bond-specific reaction kinetics during the oxidation of (111) Si: Effect of n-type doping
Bond-specific reaction kinetics oxidation of (111) Si Effect of n-type doping
2010/11/24
It is known that a higher concentration of free carriers leads to a higher oxide growth rate in the thermal oxidation of silicon. However, the role of electrons and holes in oxidation chemistry is not...
Topological disentangler for the valence-bond-solid chain
Topological disentangler valence-bond-solid chain
2010/11/23
We discuss topological disentangler for S = 1 quantum spin chains in the Haldane phase. We first point out that Kennedy-Tasaki’s(KT) nonlocal unitary transformation is the perfect disentangler for Aff...
Valence-bond crystal in the extended Kagomé spin-1/2 quantum Heisenberg antiferromagnet: A variational Monte Carlo approach
Valence-bond crystal extended Kagomé spin-1/2 quantum variational Monte Carlo approach
2010/11/24
The highly-frustrated spin-1=2 quantum Heisenberg model with both nearest (J1) and next-
nearest (J2) neighbor exchange interactions is revisited by using an extended variational space
of projected ...
Hidden XY structure of the bond-charge Hubbard model
Hidden XY structure bond-charge Hubbard model
2010/11/9
The repulsive one-dimensional Hubbard model with bond-charge interaction (HBC) in the superconducting regime is mapped onto the spin-1/2 XY model with transverse field. We calculate correlations and p...
Quantum computational capability of a two-dimensional valence bond solid phase
Quantum computational capability two-dimensional valence bond solid phase
2010/10/20
Quantum phases of naturally-occurring systems exhibit rich nature as manifestation of their
many-body correlations, in contrast to our persistent technological challenge to build at will such correla...
A theoretical study of the effects of polar substitution on the activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes: comparison of DFT and MP2 calculations
Para-substituted nitrosobenzenes C-N bond rotation polar substituent effect
2010/10/18
The activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes were calculated using the density functional theory (DFT) and second-order Møller-Plesset (MP2...
A consistent molecular hydrogen isotope chemistry scheme based on an independent bond approximation
molecular hydrogen isotope chemistry scheme independent bond approximation
2009/11/19
The isotopic composition of molecular hydrogen (H2) produced by photochemical oxidation of methane (CH4) and Volatile Organic Compounds (VOCs) is a key quantity in the global isotope budget of (H2). T...
Reply to Comment on "Regional Versus Global Entanglement in Resonating-Valence-Bond States"
Reply Regional Versus Global Entanglement Resonating-Valence-Bond States
2010/4/7
In Phys. Rev. Lett. 99, 170502 (2007) (arXiv:quant-ph/0703227), we prove that resonating-valence-bond (RVB) states on arbitrary lattices possess genuine multiparty entanglement, and provide bounds on ...