In this paper we have focused on the dielectric constant effect between various solvents with theoretical modelin the biochemical process. Thereby, AAA, UUU, AAG and UUC triplex sequences have been optimized inwater, methanol, ethanol and DMSO with proposed SCRF Model of theory. The solvation of biomolecules isimportant in molecular biology since numerous processes involve to interacting a prot...

Understanding the microscopic structure and macroscopic properties of condensed matter from a molecular perspective is important for both traditional and modern chemical engineering. A cornerstone of such understanding is provided by statistical mechanics, which bridges the gap between molecular events and the structural and physiochemical properties of macroand mesoscopic systems. With ever-in...

Ammonia binds directly to the oxygen-evolving complex of photosystem II (PSII) upon formation of the S2 intermediate, as evidenced by electron paramagnetic resonance spectroscopy. We explore the binding mode by using quantum mechanics/molecular mechanics methods and simulations of extended X-ray absorption fine structure spectra. We find that NH3 binds as an additional terminal ligand to the da...

The maturation of B cells leads to the synthesis highly evolved immunoglobulins (Igs) that enable efficient antigen-antibody recognition. Here we discuss a non-opportunistic, combinatorial concept “maturation” Igs in silico for production artificially-evolved immunocatalysts. Several recent breakthroughs including: (i) single cell selection using microfluidic technology (ii) approaches powered ...

Two-dimensional (2D) optical spectroscopy techniques based on ultrashort laser pulses have been recently extended to the optical domain in the ultraviolet (UV) spectral region. UV-active aromatic side chains can thus be used as local highly specific markers for tracking dynamics and structural rearrangements of proteins. Here we demonstrate that 2D electronic spectra of a model proteic system, ...

The hemoprotein myoglobin is a model system for the study of protein dynamics. We used time-resolved serial femtosecond crystallography at an x-ray free-electron laser to resolve the ultrafast structural changes in the carbonmonoxy myoglobin complex upon photolysis of the Fe-CO bond. Structural changes appear throughout the protein within 500 femtoseconds, with the C, F, and H helices moving aw...