Results 201 to 210 of about 129,978 (318)

Introducing the Coupled-Cluster Theory to the Amorphous World of Liquids and Their Thermodynamic Simulations. [PDF]

J Chem Theory Comput
Červinka C.
europepmc   +1 more source

Identification of Critical Molecular Components in a Multiscale Cancer Model Based on the Integration of Monte Carlo, Resampling, and ANOVA [PDF]

, 2011
Zhihui Wang, Veronika Bordas, Thomas S. Deisboeck   +2 more
openalex   +1 more source

Population pharmacokinetic modelling of amoxicillin in human breast milk—A contribution from the ConcePTION project

British Journal of Clinical Pharmacology, EarlyView.
Aims Amoxicillin, a widely used β‐lactam antibiotic, requires improved pharmacokinetic characterization during breastfeeding. This study used a population pharmacokinetic (PopPK) approach to model amoxicillin concentrations in breast milk, identify variability sources and estimate infant exposure, applying worst‐case scenarios.
Sarah Baklouti, Virginie Rigourd, Alice Panchaud, Hedvig Nordeng, Karel Allegaert, Pieter Annaert, Miao‐Chan Huang, Anaelle Monfort, Monia Guidi, Peggy Gandia   +9 more
wiley   +1 more source

A Fully ab Initio Kinetic Monte Carlo Approach for Modeling Adsorption and Diffusion in Interstellar Icy Grain Mantles: The Case of H₂S. [PDF]

ACS Earth Space Chem
Bariosco V, Pantaleone S, Ceccarelli C, Ugliengo P, Rimola A.   +4 more
europepmc   +1 more source

Phenomenological electronic stopping-power model for molecular dynamics and Monte Carlo simulation of ion implantation into silicon [PDF]

, 1996
David Cai, Niels Grønbech‐Jensen, Charles M. Snell, Keith Beardmore   +3 more
openalex   +1 more source

DFT , Monte Carlo and Molecular Dynamics modeling of the Carvacrol, Camphor and Linalool /Al(111) Interaction

, 2023
Fathia LAİHEMDİ, Alı BARHOUMİ, Brahim Lizoul, Kamilia MOUNİCH, Tariq BENABBOUHA, Mohammed CHAFİ, Abdellah ZEROUAL, Mohammed El Idrissi   +7 more
openalex   +2 more sources

Adaptive Machine Learning Framework for Optimizing the Affinity Purification of Adeno‐Associated Viral Vectors

Biotechnology and Bioengineering, EarlyView.
ABSTRACT Adeno‐associated viral (AAV) vectors for gene therapy are becoming integral to modern medicine, providing therapeutic options for diseases once deemed incurable. Currently, viral vector purification is a critical bottleneck in the gene therapy industry, impacting product efficacy and safety as well as accessibility and cost to patients ...
Kelvin P. Idanwekhai, Shriarjun Shastry, Morgan R. Hurst, Arianna Minzoni, Eduardo Barbieri, Luke Remmler, Eugene N. Muratov, Michael A. Daniele, Stefano Menegatti, Alexander Tropsha   +9 more
wiley   +1 more source

Chromatin higher-order folding as influenced by preferred values of linker DNA. [PDF]

Curr Opin Struct Biol
Li Z, Portillo-Ledesma S, Schlick T.
europepmc   +1 more source

RMC_POT (Reverse Monte Carlo using POTentials), a computer code for modeling the structure of disordered systems containing molecules of arbitrary complexity, using flexible molecular constraints and non-bonding potentials [PDF]

, 2012
Orsolya Gereben, László Pusztai
openalex   +1 more source

MONTE CARLO SIMULATION ON THE ION HYDRATE CLUSTER IN MOLECULAR MODEL

Journal of Atmospheric Electricity, 1997
openaire   +2 more sources