Results 111 to 120 of about 2,849 (140)

Score Dynamics: Scaling Molecular Dynamics with Picoseconds Time Steps via Conditional Diffusion Model. [PDF]

J Chem Theory Comput
Hsu T, Sadigh B, Bulatov V, Zhou F.
europepmc   +1 more source

The CP2K Program Package Made Simple. [PDF]

J Phys Chem B
Iannuzzi M, Wilhelm J, Stein F, Bussy A, Elgabarty H, Golze D, Hehn AS, Graml M, Marek S, Gökmen BS, Schran C, Forbert H, Khaliullin RZ, Kozhevnikov A, Taillefumier M, Meli R, Rybkin VV, Brehm M, Schade R, Schütt O, Pototschnig JV, Mirhosseini H, Knüpfer A, Marx D, Krack M, Hutter J, Kühne TD.   +26 more
europepmc   +1 more source

A Bayesian multivariate factor analysis model for causal inference using time-series observational data on mixed outcomes. [PDF]

Biostatistics
Samartsidis P, Seaman SR, Harrison A, Alexopoulos A, Hughes GJ, Rawlinson C, Anderson C, Charlett A, Oliver I, De Angelis D.   +9 more
europepmc   +1 more source

Methods in quantitative biology-from analysis of single-cell microscopy images to inference of predictive models for stochastic gene expression. [PDF]

Phys Biol
Aguilera LU, Weber LM, Ron E, King CR, Öcal K, Popinga A, Cook J, May MP, Raymond WS, Fox ZR, Forero-Quintero LS, Forman JR, David A, Munsky B.   +13 more
europepmc   +1 more source

Efficient Sampling of Cavity Hydration in Proteins with Nonequilibrium Grand Canonical Monte Carlo and Polarizable Force Fields. [PDF]

J Chem Theory Comput
Deng J, Cui Q.
europepmc   +1 more source

A tutorial for mesoscale computer simulations of lipid membranes: tether pulling, tubulation and fluctuations.

Soft Matter
Muñoz-Basagoiti M, Frey F, Meadowcroft B, Amaral M, Prada A, Šarić A.   +5 more
europepmc   +1 more source

Neural parameter calibration and uncertainty quantification for epidemic forecasting. [PDF]

PLoS One
Gaskin T, Conrad T, Pavliotis GA, Schütte C.   +3 more
europepmc   +1 more source

Pyroglutamylation modulates electronic properties and the conformational ensemble of the amyloid β-peptide. [PDF]

Proteins
Davidson DS, Lemkul JA.
europepmc   +1 more source

An Adaptive Version for the Metropolis Adjusted Langevin Algorithm with a Truncated Drift [PDF]

Methodology and Computing in Applied Probability, 2006
Let \(\chi\) be an open subset of the \(d\)-dimensional Euclidean space \({\mathbb R}^{d}\) equipped with its Borel subsets and \(\pi\) is a positive and continuously differentiable density with respect to the Lebesgue measure on \(\chi.\) The bounded function \(D:\chi \to \chi\) is a drift function.
Yves F. Atchadé
exaly   +5 more sources