Publication

Applications of Artificial Intelligence to Computational Chemistry

Related publications (81)

The solvent shell structure of aqueous iodide: X-ray absorption spectroscopy and classical, hybrid QM/MM and full quantum molecular dynamics simulations

Majed Chergui, Ivano Tavernelli, Van Thai Pham, Renske Marjan van der Veen

The L-3 X-ray absorption spectrum of aqueous iodide is reported, and its EXAFS is compared to theoretical spectra reconstructed from the radial distribution function of the iodide hydration obtained from classical, hybrid Quantum Mechanics Molecular Mechan ...

Elsevier2010

Efficient evaluation of the accuracy of molecular quantum dynamics on an approximate analytical or interpolated ab initio potential energy surface

Jiri Vanicek, Tomas Zimmermann, Julien Ruppen

Ab initio electronic structure methods have reached a satisfactory accuracy for the calculation of static properties, but remain too expensive for quantum dynamical calculations. Recently, an efficient semiclassical method was proposed to evaluate the accu ...

Wiley-Blackwell2010

Advances in the Theory of Control, Signals and Systems with Physical Modeling

Philippe Müllhaupt, Jean Lévine

In the 60's, control, signals and systems had a common linear algebraic background and, according to their evolution, their respective backgrounds have now dramatically differed. Recovering such a common background, especially in the nonlinear context, is ...

Springer Verlag2010

First-principles characterization of the structure and electronic structure of alpha-S and Rh-S chalcogenides

Nicola Marzari

We have used first-principles calculations to study the structural, electronic, and thermodynamic properties of the three known forms of Rh-S chalcogenides: Rh(2)S(3), Rh(3)S(4), and Rh(17)S(15). Only the first of these materials of interest for catalysis ...

2009

Efficient evaluation of accuracy of molecular quantum dynamics using dephasing representation

Jiri Vanicek, Cesare Mollica

Ab initio methods for the electronic structure of molecules have reached a satisfactory accuracy for calculations of static properties but remain too expensive for quantum dynamics calculations. We propose an efficient semiclassical method for evaluating t ...

American Institute of Physics2009

Colloidal characterization and thermodynamic stability of binary eye lens protein mixtures

Nicolas Dorsaz, Giuseppe Foffi

We present a study of binary mixtures of eye lens crystallin proteins. A coarse-grained model of aqueous aand γ-crystallin mixtures based on molecular dynamics simulations and SANS experiments is proposed. Thermodynamic perturbation theory is implemented t ...

2009

Towards Multi-Level Modeling of Self-Assembling Intelligent Micro-Systems

Jürgen Brugger, Alcherio Martinoli, Grégory Mermoud

We investigate and model the dynamics of two-dimensional stochastic self-assembly of intelligent micro-systems with minimal requirements in terms of sensing, actuation, and control. A microscopic agent-based model accounts for spatiality and serves as a ba ...

IFAAMAS2009

The conformational flexibility of the carboxy terminal residues 105-114 is a key modulator of the catalytic activity and stability of macrophage migration inhibitory factor

Ursula Röthlisberger, Hilal Lashuel, Michele Cascella, Magdalena Zweckstetter, Hajer Ouertatani-Sakouhi, Farah El Turk

Macrophage migration inhibitory factor (MIF) is a multifunctional protein and a major mediator of innate immunity. Although X-ray crystallography revealed that MIF exists as a homotrimer, its oligomerization state in vivo and the factors governing its olig ...

American Chemical Society2008

Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: Application to the intramolecular hydrogen transfer in pentadiene

Jiri Vanicek

The quantum instanton approximation is used to compute kinetic isotope effects for intramolecular hydrogen transfer in cis-1,3-pentadiene. Due to the importance of skeleton motions, this system with 13 atoms is a simple prototype for hydrogen transfer in e ...

2007

Explicit solvent effects on protein physics - modeling lattice proteins in aqueous environments

Protein folding stands as one of the major interdisciplinary challenges of the last ten years, involving biology, chemistry, medicine and physics. In this PhD thesis, we investigate the solvent effects and the resulting hydrophobic effect on proteins. In p ...

EPFL2004

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