Understanding the electrostatic interactions between bacterial membranes and exogenous proteins is crucial to designing effective antimicrobial agents against Gram-negative bacteria. Here we study, using neutron reflecometry under multiple isotopic contrast conditions, the role of the uncharged sugar groups in the outer core region of lipopolysaccharide (LPS) in protecting the phosphate-rich in...

The principal challenge of using classical physics to model biomolecular interactions is capturing the nature of short-range interactions that drive biological processes from nucleic acid base stacking to protein-ligand binding. In particular most classical force fields suffer from an error in their electrostatic models that arises from an ability to account for the overlap between charge distr...

The problem of DNA-DNA interaction mediated by divalent counterions is studied using computer simulation. Although divalent counterions cannot condense free DNA molecules in solution, we show that if DNA configurational entropy is restricted, divalent counterions can cause DNA reentrant condensation similar to that caused by tri- or tetravalent counterions. DNA-DNA interaction is strongly repul...

Intramolecular electron transfer within proteins is an essential process in bioenergetics. Redox cofactors are embedded in proteins, and this matrix strongly influences their redox potential. Several cofactors are usually found in these complexes, and they are structurally organized in a chain with distances between the electron donor and acceptor short enough to allow rapid electron tunneling....

A pointlike static (or quasistatically moving) electric charge q is considered in the spacetime which is a wormhole connecting two otherwise Minkowskian spaces. The electrostatic force acting on the charge is found to be a sum of two terms. One of them is uniquely determined by the value of q and the geometry of the wormhole. The other has the Coulomb form and is proportional to a freely specif...

The complexes of human neutrophil elastase with a series of 40 N3-substituted trifluoromethylketone-based pyridone inhibitors have been modelled. The series spans three orders of magnitude in inhibition constants despite the fact that it was originally developed in an attempt to improve the oral activity of a lead compound. Ligand-receptor interaction energies calculated using molecular mechani...

The spin-orbit interaction is quite small compared to electrostatic forces in atoms. Nevertheless, this can have large consequences. Several examples of the importance force atomic photoionization are presented and explained.

The equilibrium measure of a compact plane set gives the steady state distribution of charges on the conductor. We show that certain moments of this equilibrium measure, when taken about the electrostatic centroid and depending only on the real coordinate, are extremal for an interval centered at the origin. This has consequences for means of zeros of polynomials, and for means of critical poin...

conclusions consequently, small diameter scnt interaction with nucleic acid bases is noncovalent. also, the results revealed that small diameter scnt interaction especially scnt (4, 4) with nucleic acid bases can be useful in practical application area of biomedical fields such detection and drug delivery. objectives hence, the quantum mechanics (qm) method based on ab initio was used for this ...