New equations are derived and implemented for efficient and accurate computation of solvation energy derivatives for the conductor-like polarizable continuum model (C-PCM) and the isotropic integral equation formalism polarizable continuum model (IEF-PCM). Two new molecular surface tessellation procedures GEPOL-RT and GEPOL-AS that generate near continuous potential energy surfaces are proposed...

The analytic energy gradients for the combined fragment molecular orbital and polarizable continuum model (FMO/PCM) method are derived and implemented. Applications of FMO/PCM geometry optimization to polyalanine show that the structures obtained with the FMO/PCM method are very close to those obtained with the corresponding full ab initio PCM methods. FMO/PCM (RHF/6-31G* level) is used to opti...

glycine, alanine and valine are taken as amino acids with an equal polar head and with thedifference in the length of hydrocarbon chains. the structural optimizations show the results of theisolated glycine, alanine and valine in the gases phase, at the hartree-fock level by means ofsto-3g,3-21g, 6-31g and 6-31+g basis sets. the calculations were performed for the ten (1-10)solvents using pcm m...

The pericellular matrix (PCM) is the narrow tissue region surrounding all chondrocytes in articular cartilage and, together, the chondrocyte(s) and surrounding PCM have been termed the chondron. Previous theoretical and experimental studies suggest that the structure and properties of the PCM significantly influence the biomechanical environment at the microscopic scale of the chondrocytes with...

We present the theory and implementation for computing the (free) energy and its analytical gradients with the Brueckner doubles (BD) coupled cluster method in solution, in combination with the polarizable continuum model of solvation (PCM). The complete model, called PTED, and an efficient approximation, called PTE, are introduced and tested with numerical examples. Implementation details are ...

Phase change memory (PCM) is one of the frontrunners among the emerging non-volatile memory technologies. Even though a Joule-heating-induced phase change mechanism has been demonstrated down to a few nanometer dimensions, a key factor that could possibly limit the scaling trends in a PCM memory array is the thermal cross-talk between adjacent cells. In this article we present a compact electro...

The ability of the Parallel Climate Model (PCM) to reproduce the mean and variability of hydrologically relevant climate variables was evaluated by comparing PCM historical climate runs with observations over temporal scales from sub-daily to annual. The domain was the continental U.S, and the model spatial resolution was T42 (about 2.8 degrees latitude by longitude). The climate variables eval...

Model-based performance predictions and reconfigurations enable optimizing resource efficiency while ensuring that Quality-of-Service demands are met in today’s complex ITsystems. The Descartes Modeling Language (DML) and the Palladio Component Model (PCM) are two architectural performance modeling formalisms applied in this context. This paper compares DML to PCM concerning similarities, diffe...

A key concept of model-driven software development is the transformation of models into other models or source code. ProtoCom is such a transformation that generates a performance prototype from a Palladio Component Model (PCM) instance by means of a model-to-text transformation. The actual supported platform, on which the PCM instance is mapped, is Java SE. Even though related work suggests th...