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The effect of syringotoxin (ST), a member of the cyclic lipodepsipeptides family (CLPs) produced by Pseudomonas syringae pv. syringae on the membrane permeability of human red blood cells (RBCs) and model bilayer lipid membranes (BLMs) was studied and compared to that of two recently investigated CLPs, syringomycin E (SRE) and syringopeptin 22A (SP22A)(More)
Converged first-principles proton affinities (PA) of ammonia and carbon monoxide have been determined by the focal-point analysis (FPA) approach, thus fixing the high and low ends of the molecular proton affinity scale. The electronic structure computations employed the all-electron (AE) coupled-cluster (CC) method up to single, double, triple, quadruple,(More)
Naturally occurring and synthetic peptides may be a novel class of clinically useful antibiotics. A large body of experimental data on structure function relationships for such peptides is available, but the molecular mechanism of their action remains elusive in most cases. Computer simulations can give detailed insights into the interactions between(More)
Developments during the last two decades in nuclear motion theory made it possible to obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of polyatomic systems as "exact" as the potential energy surface (PES) is. Nuclear motion theory thus reached a level whereby this branch of quantum chemistry started to catch up with(More)
Singlet carbenes exhibit a divalent carbon atom whose valence shell contains only six electrons, four involved in bonding to two other atoms and the remaining two forming a non-bonding electron pair. These features render singlet carbenes so reactive that they were long considered too short-lived for isolation and direct characterization. This view changed(More)
A procedure is investigated for assigning physically transparent, approximate vibrational and rotational quantum labels to variationally computed eigenstates. Pure vibrational wave functions are analyzed by means of normal-mode decomposition (NMD) tables constructed from overlap integrals with respect to separable harmonic oscillator basis functions.(More)
A black-box-type algorithm is presented for the variational computation of energy levels and wave functions using a (ro)vibrational Hamiltonian expressed in an arbitrarily chosen body-fixed frame and in any set of internal coordinates of full or reduced vibrational dimensionality. To make the required numerical work feasible, matrix representation of the(More)
An effective and general algorithm is suggested for variational vibrational calculations of N-atomic molecules using orthogonal, rectilinear internal coordinates. The protocol has three essential parts. First, it advocates the use of the Eckart-Watson Hamiltonians of nonlinear or linear reference configuration. Second, with the help of an exact expression(More)
The structure of a(+/-),a(+/-),b(+/-)-type Coulombic systems is characterized by the effective ground-state density of the a-type particles, computed via nonrelativistic quantum mechanics without introduction of the Born-Oppenheimer approximation. A structural transition is observed when varying the relative mass of the aand b-type particles, e.g., between(More)
A variational quantum mechanical protocol is presented for the computation of rovibrational energy levels of semirigid molecules using discrete variable representation of the Eckart-Watson Hamiltonian, a complete, "exact" inclusion of the potential energy surface, and selection of a vibrational subspace. Molecular symmetry is exploited via a(More)