Results 191 to 200 of about 6,542,741 (296)

Screening Enamine Fragments Library in the Quest for Novel SOS2 Inhibitors: Pharmacophore Modelling, Molecular Docking, MMGBSA Calculations, and MD Simulation.

J Pharm Bioallied Sci
Alzain AA, Almogaddam MA, Makki AA, Edris A, Mohamed HM, Ehaimir SY, Mohamed SGA, Taher Felemban SA, Hammad Alshammari WH, Mohamed GA, Ibrahim SRM.   +10 more
europepmc   +1 more source

Computational approaches: atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted anti-tubercular agents. [PDF]

BMC Chem
Panigrahi D, Sahu SK.
europepmc   +1 more source

MAGTWIST: A Magnetically‐Driven Rotary Actuator Using a Traveling‐Wave With Integrated Stiffness Tunability

Advanced Functional Materials, EarlyView.
MAGTWIST: A compact magnetic rotary actuator, enabling smooth, stepless rotation, and on‐demand locking. Inspired by peristalsis, a soft polymer belt generates a traveling‐wave, enabling 270° rotation when heated. Cooling stiffens the belt, locking it in position and enabling it to withstand high loads.
Simon Frieler, Jean‐Paul P.M. de Vries, Sarthak Misra, Venkatasubramanian Kalpathy Venkiteswaran   +3 more
wiley   +1 more source

In silico exploration of PD-L1 binding compounds: Structure-based virtual screening, molecular docking, and MD simulation. [PDF]

PLoS One
Alanzi A, Moussa AY, Mothana RA, Abbas M, Ali I.   +4 more
europepmc   +1 more source

Biomaterials‐Based Hydrogel with Superior Bio‐Mimetic Ionic Conductivity and Tissue‐Matching Softness for Bioelectronics

Advanced Functional Materials, EarlyView.
By mimicking the ion‐accelerating effect of ion channel receptors in neuron membranes, a biomaterials‐based ionic hydrogel (BIH) is developed, which offers a high ionic conductivity of 7.04 S m−1, outperforming conventional chitosan, cellulose, agarose, starch, and gelatin based ionic hydrogels.
Baojin Chen, Renjie Yu, Jiaqi Wang, Yunxiang Feng, Yujie Zhang, Yanchao Mao, Chongxin Shan, Xudong Wang   +7 more
wiley   +1 more source

Insilico exploration C. koseri ATP synthase inhibitors by pharmacophore-based virtual screening, molecular docking and MD simulation. [PDF]

PLoS One
Alanzi AR, A Z A, Alhazzani K.
europepmc   +1 more source

Bioinspired Polypeptide Dendrimer‐Modified Thin‐Film Composite Membranes for Selective Lithium‐Magnesium Separation with DFT Insights

Advanced Functional Materials, EarlyView.
We fabricated a biomimetic dendrimer‐modified thin‐film nanocomposite membrane with a coordination‐assisted ion‐selective interface. pH‐responsive polypeptide sites preferentially bind Mg2+ and promote Li+ permeation, as predicted by density functional theory calculations of metal‐ligand interactions.
Mehrasa Yassari, Seyedeh Fatemeh Seyedpour, Bamlak Setegne, Amir Aghaei, Behzad Ahvazi, Mostafa Dadashi Firouzjaei, Mark Elliott, Mohtada Sadrzadeh   +7 more
wiley   +1 more source

Improving the thermostability of Pseudoalteromonas Porphyrae κ-carrageenase by rational design and MD simulation. [PDF]

AMB Express
Sang Y, Huang X, Li H, Hong T, Zheng M, Li Z, Jiang Z, Ni H, Li Q, Zhu Y.   +9 more
europepmc   +1 more source

Accelerated Discovery of High Performance Ni3S4/Ni3Mo HER Catalysts via Bayesian Optimization

Advanced Functional Materials, EarlyView.
Integrated workflow accelerates the catalyst discovery of hydrogen evolution reaction via Bayesian optimization. An experiment‐trained surrogate model proposes synthesis conditions, guiding iterative refinement using electrochemical performance metrics.
Namuersaihan Namuersaihan, Zhiqiang Zhao, Oliver J. Conquest, Ying Shu, Haoyue Sun, Chunjing Su, Qi Cheng, Aloysius Soon, Catherine Stampfl, Jun Huang   +9 more
wiley   +1 more source

Virtual Screening of Small Molecules Targeting BCL2 with Machine Learning, Molecular Docking, and MD Simulation. [PDF]

Biomolecules
Tondar A, Sánchez-Herrero S, Bepari AK, Bahmani A, Calvet Liñán L, Hervás-Marín D.   +5 more
europepmc   +1 more source