Zobrazeno 1 - 10
of 290
pro vyhledávání: '"Voelz, Vincent A."'
To quantify how well theoretical predictions of structural ensembles agree with experimental measurements, we depend on the accuracy of forward models. These models are computational frameworks that generate observable quantities from molecular confi
Externí odkaz:
http://arxiv.org/abs/2405.18532
Autor:
Raddi, Robert M., Voelz, Vincent A.
Accurate force fields are essential for reliable molecular simulations. These models are refined against quantum mechanical calculations and experimental measurements, which are subject to random and systematic errors. Bayesian Inference of Conformat
Externí odkaz:
http://arxiv.org/abs/2402.11169
Simulations of biomolecules have enormous potential to inform our understanding of biology but require extremely demanding calculations. For over twenty years, the Folding@home distributed computing project has pioneered a massively parallel approach
Externí odkaz:
http://arxiv.org/abs/2303.08993
Autor:
Cavender, Chapin E., Case, David A., Chen, Julian C. -H., Chong, Lillian T., Keedy, Daniel A., Lindorff-Larsen, Kresten, Mobley, David L., Ollila, O. H. Samuli, Oostenbrink, Chris, Robustelli, Paul, Voelz, Vincent A., Wall, Michael E., Wych, David C., Gilson, Michael K.
This review article provides an overview of structurally oriented, experimental datasets that can be used to benchmark protein force fields, focusing on data generated by nuclear magnetic resonance (NMR) spectroscopy and room temperature (RT) protein
Externí odkaz:
http://arxiv.org/abs/2303.11056
Autor:
Nigam, AkshatKumar, Pollice, Robert, Hurley, Matthew F. D., Hickman, Riley J., Aldeghi, Matteo, Yoshikawa, Naruki, Chithrananda, Seyone, Voelz, Vincent A., Aspuru-Guzik, Alán
Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design. Recently, machine learning techniques have emerged as a powerful and cost-eff
Externí odkaz:
http://arxiv.org/abs/2102.11439
Autor:
Wan, Hongbin, Voelz, Vincent A.
In the last decade, advances in molecular dynamics (MD) and Markov State Model (MSM) methodologies have made possible accurate and efficient estimation of kinetic rates and reactive pathways for complex biomolecular dynamics occurring on slow timesca
Externí odkaz:
http://arxiv.org/abs/1912.05724
An oft-used concept in modeling macromolecules is the free energy landscape, obtained by coarse-graining a vast number of microstates into a low-dimensional mesh of mesostates. If the landscape contains two or more local minima (macrostates),one can
Externí odkaz:
http://arxiv.org/abs/1804.07987
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We present a maximum-caliber method for inferring transition rates of a Markov State Model (MSM) with perturbed equilibrium populations, given estimates of state populations and rates for an unperturbed MSM. It is similar in spirit to previous approa
Externí odkaz:
http://arxiv.org/abs/1605.07731
Akademický článek
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