نتایج جستجو برای: explicit and implicit solvation models
تعداد نتایج: 16933240 فیلتر نتایج به سال:
abstract: fortunately in recent years in iran, semiotics arguments in literature and art study are noticed by researchers. in according to, the denotation and connotation functions in photography are updated and expanded. thus, necessary bases for continuing this argument are available. although denotation and connotation are belong to semiotics area, but in photography, specially critique of p...
Quantitative Structure-Selectivity Relationships (QSSR) are developed for a library of 40 phase-transfer asymmetric catalysts, based around quaternary ammonium salts, using Comparative Molecular Field Analysis (CoMFA) and closely related variants. Due to the flexibility of these catalysts, we use molecular dynamics (MD) with an implicit Generalized Born solvent model to explore their conformati...
Predicting solvation free energies and describing the complex water behavior that plays an important role in essentially all biological processes is a major challenge from the computational standpoint. While an atomistic, explicit description of the solvent can turn out to be too expensive in large biomolecular systems, most implicit solvent methods fail to capture "dewetting" effects and heter...
A key feature of human cooperation is that we can coordinate well without communication or negotiation. We achieve this by anticipating the intentions and actions of others, and adapting our own actions to them accordingly. In contrast, most multi-robot systems rely on extensive communication to exchange their intentions. This paper describes the joint approach of our two research groups to ena...
Article history: Received 1 August 2013 Received in revised form 7 January 2014 Accepted 10 January 2014 Available online 16 January 2014
We study a discrete analog of the Lagrange-d’Alembert principle of nonhonolomic mechanics and give conditions for it to define a map and to be reversible. In specific cases it can generate linearly implicit, semi-implicit, or implicit numerical integrators for nonholonomic systems which, in several examples, exhibit superior preservation of the dynamics. We also study discrete nonholonomic syst...
The long history of persuasion research shows how to change explicit, self-reported evaluations through direct appeals. At the same time, research on how to change implicit evaluations has focused almost entirely on techniques of retraining existing evaluations or manipulating contexts. In five studies, we examined whether direct appeals can change implicit evaluations in the same way as they d...
Article history: Received 11 August 2013 Received in revised form 29 December 2014 Accepted 12 January 2015 Available online 16 January 2015
The aim of the present research was to examine implicit and explicit memory bias in depressed individuals based on the Transfer Appropriate Processing (TAP) framework. For this purpose, 60 participants (30 outpatient depressed participants for the experimental group and 30 non-depressed participants for the control group) were selected as research sample based on psychiatric interviews of DSM-I...
flood routing has many applications in engineering projects and helps designers in understanding the flood flow characteristics in river flows. floods are taken unsteady flows that vary by time and location. equations governing unsteady flows in waterways are continuity and momentum equations which in case of one-dimensional flow the saint-venant hypothesis is considered. dynamic wave model as ...
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