Latest Research Publications - Life Science Network

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Created 10 Nov 2026

Uncertainty Quantification for Free Energy Calculations by Generalized Hierarchical Bayesian Inference.

by Martin Skorna, Adam Gottfried, Zuzana Janackova, Katarina Baxova, Pavel Jungwirth, Brennon L Shanks — Journal of chemical theory and computation. Volume 22(21): 11221-11232. Nov 10, 2026.
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Created 10 Nov 2026

Performance of Neuroevolution Potentials for the Ionic Liquid [Emim][Ac]: A Systematic Benchmark of Four Density Functionals.

by Junfeng Lu, Yucong Ge, Yanlei Wang, Hongyan He — Journal of chemical theory and computation. Volume 22(21): 11595-11607. Nov 10, 2026.
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Created 10 Nov 2026

Δ-HGPR: A Hierarchical Gaussian Process Framework for Active-Learning Δ-Potentials.

by Takahito Nakajima — Journal of chemical theory and computation. Volume 22(21): 11153-11167. Nov 10, 2026.
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Created 10 Nov 2026

Can DFT-Trained Neural Network Potentials Reproduce Structure, Solvation, and Water-Exchange Properties in Aqueous Magnesium Solutions?

by Sebastian Falkner, Pablo Montero de Hijes, Christoph Dellago, Nadine Schwierz — Journal of chemical theory and computation. Volume 22(21): 11432-11441. Nov 10, 2026.
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Created 10 Nov 2026

Enabling Structure-Only Initialization and Out-of-Distribution Generalization in GNN-Based Molecular Dynamics Simulators.

by Sergey A Shteingolts, Salman N Salman, Dan Mendels — Journal of chemical theory and computation. Volume 22(21): 11101-11110. Nov 10, 2026.
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Created 10 Nov 2026

Data-Driven Approach for Predicting Long-Time Anomalous Transport from Short Trajectories.

by Chuyi Liu, Yifeng Guan, Jingyuan Li, Mao Su — Journal of chemical theory and computation. Volume 22(21): 11183-11192. Nov 10, 2026.
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Created 10 Nov 2026

Calculation of thermodynamic properties of neon with ab initio potentials using path integral and semiclassical Monte Carlo simulations.

by Philipp Marienhagen, Karsten Meier — The Journal of chemical physics. Volume 165(18). Nov 14, 2026.
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Created 10 Nov 2026

Population pharmacokinetic analysis of lamivudine (3TC) in HIV-exposed neonates and pediatric participants living with HIV-1 from the IMPAACT 2019 and PETITE studies.

by Ana Carolina Conchon Costa, Yu-Wei Lin, Hardik Chandasana, Jon Collins, Adrie Bekker, Tim R Cressey, Kristina M Brooks, Isabelle Deprez, S Y Amy Cheung, Mark Bush, Rashmi Mehta, IMPAACT 2019 Team, PETITE study Team — Antimicrobial agents and chemotherapy. Pages e0070126. Nov 10, 2026.
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Created 10 Nov 2026

Artificial Intelligence and the Standard of Practice in Dentistry: A Proposed Framework for Safe and Responsible Clinical Integration.

by Ronald D Perry, Driss Zoukhri, Volodymyr Kachmar, Enxhi Subashi — Compendium of continuing education in dentistry (Jamesburg, N.J. : 1995). Volume 47(8): 374-379.
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Created 10 Nov 2026

From Digital Deviation to Clinical Fit: Do Inter-Scanner Discrepancies Predict Passive-Fit Differences in Full-Arch Implant Rehabilitation?

by Alessandro Agnini, Andrea Agnini, Tommaso Weinstein, Tommaso Matteucci, Giulia Benedetti, Mario Imburgia — Compendium of continuing education in dentistry (Jamesburg, N.J. : 1995). Volume 47(8): 394-402.
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