Molecular response properties for ground and excited states and for transitions between these states are defined by solving the time-dependent Schrödinger equation for a molecular system in a field of a time-periodic perturbation. In equation of motion coupled cluster (EOM-CC) theory, molecular response properties are commonly obtained by replacing, in configuration interaction (CI) molecular r...

Binding configuration of a de novo stapled peptide on SARS-CoV-2 spike protein, as predicted by molecular simulation. Stapled residues enhance stability while interacting engage key amino acids the protein receptor-binding domain.

In the structure of the title compound, [Fe(2)(C(5)H(5))(2)(C(18)H(24)N(2))], the cyclo-hexane ring has a chair configuration and the two ferrocenemethyl-amino groups are bonded to it equatorially, as expected. The configuration of the two ferrocence nuclei may be due to intra-molecular N-H⋯N hydrogen bonding involving the two NH groups.

The title compound, C(16)H(17)NO(3), adopts a folded conformation in the crystal structure. The crystal packing is stabilized by inter-molecular O-H⋯O and N-H⋯O hydrogen-bonding inter-actions. The absolute configuration was assigned assuming that the absolute configuration of the starting material l-tyrosine was retained during the synthesis.

We have been studying the heat conduction along a single-walled carbon nanotube (SWNT) by the molecular dynamics method with the Tersoff-Brenner bond order potential [1, 2]. It is well known that the inclusion of only 1 % of C natural isotope dramatically reduces the thermal conductivity of diamond. However, isotope effects on heat conduction of SWNTs have not been elucidated. We estimated isot...

The mol-ecular conformation of the title compound, C(18)H(18)O(5), is stabilized by a strong intra-molecular hydrogen bond between the hydroxyl and carbonyl groups. The C=C double bond displays an E configuration while the carbonyl group shows an S-cis configuration relative to the double bond. The dihedral angle between the two rings is 15.0 (1)°.

In the title compound, C(6)H(12)O(5), the cyclo-hexane ring adopts a chair conformation. The absolute configuration is not defined. However, the relative configuration can be assigned as 1R*,3R*,4S*,S*. In the crystal structure, mol-ecules are linked by strong inter-molecular O-H⋯O hydrogen bonds, producing a three-dimensional network.

 Ab initio calculations were employed to investigate nitrogen inversion as a configuration change that can supply an infinitely useful switchable control mechanism for some <span style="letter-sp...

The inhibition performances of nafcillin (III), methicillin (II) and penicillin G (I) on the corrosion of copper in HCl was studied and tested by weight loss, Tafel polarization, SEM, UV-vis spectrophotometry, molecular dynamics method and quantum chemical calculations. Polarization curves indicated that the studied inhibitors act as mixed-type inhibitors. The values of inhibition efficiency an...

Molecular dynamics (MD) trajectories based on a classical equation of motion provide a straightforward, albeit somewhat inefficient approach, to explore and sample the configurational space of a complex molecular system. While a broad range of techniques can be used to accelerate and enhance the sampling efficiency of classical simulations, only algorithms that are consistent with the Boltzmann...