Search Results - "Tirado-Rives J"

Using experimental results of protein design to guide biomolecular energy-function development.

Authors: Haddox, Hugh K. Rocklin, Gabriel J. Motta, Francis C. et al.

Source: PLoS Computational Biology. 4/22/2026, Vol. 22 Issue 4, p1-21. 21p.

Development of force field parameters for the atomic simulation of Mycobacterial membranes.

Authors: Liang, Kuan Mathew, Lydia Fu, Liang et al.

Source: Communications Chemistry. 11/10/2025, Vol. 8 Issue 1, p1-12. 12p.

Lattice Thermal Transport in Polymers: Atomistic Insights, Modeling Advances, and Design Perspectives.

Authors: Cui, Haoran Maranets, Theodore Wang, Yan et al.

Source: Crystals (2073-4352); Apr2026, Vol. 16 Issue 4, p242, 37p

Multiscale Investigation of the Factors Governing Ice–Asphalt Interfacial Adhesion Strength: Insights from Pull-Off Tests and Molecular Simulations.

Authors: Yuan, Teng Jiao, Yunhao Su, Qian et al.

Source: Materials (1996-1944). Jul2026, Vol. 19 Issue 13, p2929. 22p.

Study of the electronic structure and pharmacokinetic properties of substituted thiourea linkages using density functional theory.

Authors: Verma, Rahul Kushwaha, Pankaj Kumar Panday, Anoop Kumar et al.

Source: Discover Chemistry. 6/27/2026, Vol. 3 Issue 1, p1-22. 22p.

Structural Modulation and Binding of HLA-DQ8 by Cysteine-to-Serine Mutated Insulin Peptide: Insights from Molecular Dynamics Simulations.

Authors: Mittal, Rahul Karki, Ukesh Lemos, Joana R. N. et al.

Source: International Journal of Molecular Sciences. Jun2026, Vol. 27 Issue 11, p4846. 16p.

Breaking the blue limit of non-conjugated hydrocarbons via multiple through-space interactions.

Authors: Jiang, Shuxin Deng, Ziwei Wang, Xiaoming et al.

Source: National Science Review. Jun2026, Vol. 13 Issue 11, p1-13. 13p.

N-Substituted-2-(9H-Xanthen-9-yl)acetamide Derivatives Induce In Vitro Colon Cancer Cell Death via TASK-1 Inhibition: Lead Compounds for Further Optimization as TASK-1-Targeted Therapeutics in Colorectal Cancer.

Authors: Al Khzem, Abdulaziz H. El Rayes, S. M. Ali, Ibrahim A. I. et al.

Source: International Journal of Molecular Sciences. May2026, Vol. 27 Issue 9, p4069. 34p.

Structural basis for uracil removal from DNA by human SMUG1.

Authors: Ludäscher JM Scaletti Hutchinson E Vila-Julià G et al.

Source: Nature communications [Nat Commun] 2026 Jun 02; Vol. 17 (1). Date of Electronic Publication: 2026 Jun 02.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE

Accurate predictions of protein mutational effects accelerated with a hybrid-topology free energy protocol.

Authors: Koenekoop, Lucien van de Brug, Nadine Jespers, Willem et al.

Source: Communications Chemistry. 11/20/2025, Vol. 8 Issue 1, p1-15. 15p.

Rigid and flexible coupled micropore membranes enabling ultra‐efficient anion separation.

Authors: Hong, Ziqiang Wan, Zongliang Gu, Jingjing et al.

Source: AIChE Journal; Jun2025, Vol. 71 Issue 6, p1-13, 13p

Structural insights into sigma class glutathione transferase from Taenia solium: Analysis and functional implications.

Authors: Miranda-Blancas, Ricardo García-Gutiérrez, Ponciano Sánchez-Juárez, Cesar et al.

Source: PLoS Neglected Tropical Diseases. 5/30/2025, Vol. 19 Issue 5, p1-17. 17p.

Structural and mechanistic profiling of Nurr1 modulation by vidofludimus enables structure-guided ligand design.

Authors: López-García, Úrsula Vietor, Jan Marschner, Julian A. et al.

Source: Communications Chemistry. 5/21/2025, Vol. 8 Issue 1, p1-11. 11p.

A multi-stage computational pipeline for repurposing FDA-approved drugs: application to EGFR C797S–mutant NSCLC.

Authors: Alturki, Mansour S. Alkhodier, Reem A. Al Khzem, Abdulaziz H. et al.

Source: Frontiers in Chemistry. 2026, p1-16. 16p.

Benchmarking OPLS-AA and OpenFF for HDI–PEG Thermoplastic Polyurethanes with Varying Soft-Segment Length.

Authors: Blasina, Francesco Bubon, Tetiana Cristiano, Francesco et al.

Source: Molecules. Apr2026, Vol. 31 Issue 8, p1259. 17p.

Accelerated Cobalt-Catalyzed N -Methylation via Microwave-Induced Rapid Formation of Active Species Using Methanol and Methanol- d 4.

Authors: Takizawa, Miki Yamane, Takahiro Matsumoto, Akinobu et al.

Source: Molecules. Apr2026, Vol. 31 Issue 7, p1068. 12p.

Investigating the Role of Miscibility in Hydrogenated Dicyclopentadiene Resin/Polymer Blends: A Molecular Dynamics Study.

Authors: Rissanou, Anastassia N. Ghanta, Rohit Doxastakis, Manolis et al.

Source: Polymers (20734360). Mar2026, Vol. 18 Issue 5, p594. 16p.

Phase Equilibrium Calculation Method and Phase Equilibrium Curve Characterization of Natural Gas Hydrates Under the Action of Polymer Additives in Cement Slurry Filtrate: Based on Molecular Dynamics Simulation.

Authors: Liu, Huajie Lin, Wenxiang Chernyshov, Sergey E. et al.

Source: Materials (1996-1944). Mar2026, Vol. 19 Issue 5, p858. 24p.

Precision screening identifies mitoxantrone as a multitarget inhibitor in ageing-associated cancers with extensive computational validation and doxorubicin comparison.

Authors: Al-Qahtani, Mohammed H. Assidi, Mourad Buhmeida, Abdelbaset et al.

Source: PLoS ONE. 2/13/2026, Vol. 21 Issue 2, p1-33. 33p.

In-silico characterization of deleterious non-synonymous SNPs in the human S1PR1 gene reveals structural instability and altered ligand affinity.

Authors: Biswas, Sangram Sardar, Dipankar Hossain, Md. Arju et al.

Source: PLoS ONE. 2/2/2026, Vol. 21 Issue 2, p1-23. 23p.