相关论文: Detection of residual native state entropy changes…

Collective protein modes are expected to be important for facilitating energy transfer in the Fenna-Matthews-Olson (FMO) complex, however to date little work has focussed on the microscopic details of these vibrations. The nonlinear network…

We have developed a methodology to study the thermodynamics of order-disorder transformations in n-component substitutional alloys that combines nonequilibrium methods, which can efficiently compute free energies, with Monte Carlo…

Evolutionally conserved quantity that specifies folding nuclei is pursued by a case study for a small protein (PDB code: 1ten). First it is demonstrated that the sequences of amino acids at folding nuclei are not conserved. Then 3D…

Neutral evolution is the simplest model of molecular evolution and thus it is most amenable to a comprehensive theoretical investigation. In this paper, we characterize the statistical properties of neutral evolution of proteins under the…

Phosphorylation is a prototypical example of post-translational modifications (PTMs) that dynamically modulate protein func-tion, where dysregulation is often implicated in disease. NMR provides information on the exact location and time…

Many enhanced sampling methods, such as Umbrella Sampling, Metadynamics or Variationally Enhanced Sampling, rely on the identification of appropriate collective variables. For proteins, even small ones, finding appropriate collective…

Measurements of the structure of hexagonal RMnO3 (R=rare earths (Ho) and Y) for temperatures significantly above the ferroelectric transition temperature (TFE) were conducted to determine the nature of the transition. The local and long…

Quantum mechanical tunneling inversion transition in ammonia NH3 is actively used as a sensitive tool to study possible variations of the electron-to-proton mass ratio, mu = m_e/m_p. The molecule H3O+ has the inversion barrier significantly…

Many viruses evolve rapidly. For example, hemagglutinin of the H3N2 influenza A virus evolves to escape antibody binding. This evolution of the H3N2 virus means that people who have previously been exposed to an influenza strain may be…

Natural protein sequences contain a record of their history. A common constraint in a given protein family is the ability to fold to specific structures, and it has been shown possible to infer the main native ensemble by analyzing…

We report here a new entropic mechanism of protein thermostability due to residual dynamics of rotamer isomerization in native state. All-atom simulations show that Lysines have much greater number of accessible rotamers than Arginines in…

Muon Spin Rotation ($\mu$SR) and $^{19}$F Nuclear Magnetic Resonance (NMR) measurements were performed to investigate the effect of Mn for Fe substitutions in La$_{1-y}$Y$_{y}$Fe$_{1-x}$Mn$_x$AsO$_{0.89}$F$_{0.11}$ superconductors. While…

We report on our 51V-NMR study of static and dynamical magnetic properties in the quasi-one-dimensional antiferromagnet BaCo2V2O8. Although the NMR spectrum shows well-defined antiferromagnetic (AF) order in the N\'eel ground state, the AF…

We study the ferromagnetism of La0.67Ca0.33MnO3 in bulk polycrystalline, nanocrystalline and amorphous phase. The structural change from crystalline phase to amorphous phase exhibited a systematic decrease of TC(paramagnetic to…

Doping NiFe by heavy rare earth atoms alters the magnetic relaxation properties of this material drastically. We show that this effect can be well explained by the slow relaxing impurity mechanism. This process is a consequence of the…

We performed Se and F-NMR measurements on single crystals of (TMTSF)2FSO3 to characterize the electronic structures of different phases in the Temperature-Pressure phase diagram, determined by precise transport measurements [Jo et al.,…

Correlated oxides can exhibit complex magnetic patterns, characterized by domains with vastly different size, shape and magnetic moment spanning the material. Understanding how magnetic domains form in the presence of chemical disorder and…

The effect of electron doping on the structural, transport, and magnetic properties of Mn (IV) - rich Ca1-xYxMnO3 (x < 0.2) samples have been investigated using neutron diffraction, neutron depolarization, magnetization and resistivity…

NMR is uniquely endowed to analyze dynamics, with line shape and relaxation measurements covering timescales over several orders of magnitude. Further insight arises from pulse sequences like chemical exchange saturation transfer or…

Although the structure, function, conformational dynamics, and controlled thermodynamics of proteins are manifested by their corresponding amino acid sequences, the natural rules for molecular design and their corresponding interplay remain…