Results 211 to 220 of about 170,795 (287)

Molecular Design Strategies for High‐Voltage Organic Cathodes

Advanced Energy Materials, EarlyView.
This work proposes molecular engineering strategies for high‐voltage organic cathode materials for Li‐ion batteries: (1) increase Li‐O coordination number (CN), (2) achieve a greater increase in aromaticity upon reduction (∆Aromaticity), and (3) add an electron‐withdrawing group (EWG), through a combined experimental and computational study on reported
Sungil Hong, Alae Eddine Lakraychi, Artur Lyssenko, Abhishek Ashwin Panchal, Harshan Reddy Gopidi, Pieremanuele Canepa, Rafael Gómez‐Bombarelli, Yan Yao, Rajeev Surendran Assary   +8 more
wiley   +1 more source

Hi-C implementation of genome structure for in silico models of radiation-induced DNA damage. [PDF]

PLoS Comput Biol, 2020
Ingram SP, Henthorn NT, Warmenhoven JW, Kirkby NF, Mackay RI, Kirkby KJ, Merchant MJ.   +6 more
europepmc   +1 more source

Asking the 5 W's for designing next‐generation bioprocessing

AIChE Journal, EarlyView.
Abstract Biotechnology is expanding beyond traditional, centralized fermentation and toward next‐generation bioprocessing paradigms that emphasize flexible deployment outside the laboratory with application‐specific performance. However, many bioprocesses fail to translate beyond proof‐of‐concept into industrially viable systems because early design ...
Sangdo Yook, Karoline Maria Vieira Nogueira, Raj Sukumar, Jenna Miller, Hal S. Alper   +4 more
wiley   +1 more source

Population balance modeling and digital design of degree of agglomeration in industrial crystallization

AIChE Journal, EarlyView.
Abstract This study presents a coupled population balance model (PBM) for describing the degree‐of‐agglomeration (DoA) in crystallization by independently tracking total particle and agglomerate number densities. Applied to an industrial active pharmaceutical ingredient, the model outperformed bridge‐counting methods and accurately captured DoA trends ...
Yung‐Shun Kang, Hemalatha Kilari, Neda Nazemifard, C. Benjamin Renner, Yihui Yang, Charles Papageorgiou, Zoltan K. Nagy   +6 more
wiley   +1 more source

The Biological Structure Model Archive (BSM-Arc): an archive for in silico models and simulations. [PDF]

Biophys Rev, 2020
Bekker GJ, Kawabata T, Kurisu G.
europepmc   +1 more source

Decoding Tattoo and Permanent Makeup Pigments: Linking Physicochemical Properties to Absorption, Distribution, Metabolism, and Elimination Profiles Using Quantitative Structure–Activity Relationship (QSAR)‐Based New Approach Methodologies (NAMs)

Advanced Intelligent Discovery, EarlyView.
This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod, Ajay Vikram Singh, Preeti Bhardwaj, Tulika Rai, Sweta Vijay Nakhale, Amruta Shelar, Rajendra Patil, Peter Laux, Andreas Luch, Christopher J. Osgood, Michael W. Stacey   +10 more
wiley   +1 more source

Advanced Experiment Design Strategies for Drug Development

Advanced Intelligent Discovery, EarlyView.
Wang et al. analyze 592 drug development studies published between 2020 and 2024 that applied design of experiments methodologies. The review surveys both classical and emerging approaches—including Bayesian optimization and active learning—and identifies a critical gap between advanced experimental strategies and their practical adoption in ...
Fanjin Wang, Anthony Harker, Mohan Edirisinghe, Maryam Parhizkar   +3 more
wiley   +1 more source

Verifying and Validating Quantitative Systems Pharmacology and In Silico Models in Drug Development: Current Needs, Gaps, and Challenges. [PDF]

CPT Pharmacometrics Syst Pharmacol, 2020
Musuamba FT, Bursi R, Manolis E, Karlsson K, Kulesza A, Courcelles E, Boissel JP, Lesage R, Crozatier C, Voisin EM, Rousseau CF, Marchal T, Alessandrello R, Geris L.   +13 more
europepmc   +1 more source

A Generalized Framework for Data‐Efficient and Extrapolative Materials Discovery for Gas Separation

Advanced Intelligent Discovery, EarlyView.
This study introduces an iterative supervised machine learning framework for metal‐organic framework (MOF) discovery. The approach identifies over 97% of the best performing candidates while using less than 10% of available data. It generalizes across diverse MOF databases and gas separation scenarios.
Varad Daoo, Jayant K. Singh
wiley   +1 more source

A Computational Approach for Biomimetic Design of Liver‐On‐A‐Chip

Advanced Intelligent Discovery, EarlyView.
A biomimetic liver‐on‐a‐chip with antiparallel perfusion was designed using COMSOL‐guided simulation to replicate hepatic acinus transport. Full‐scale modelling revealed diffusion‐dominated, length‐dependent nutrient gradients and low‐shear conditions.
Zhenxu Yang, Qiankun Yin, Qingxin Liu, Zhejun Xu, Ye Zhang, Christopher Vega‐Sánchez, Xiaochen Liu, Daniele Vigolo, Jiao Jiao Li, Ken‐Tye Yong   +9 more
wiley   +1 more source