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Binding analysis

Identification of new fucosyltransferase-8 inhibitors: An integrated biochemical, biophysical, and computational approach

Muhammad Awais, Noor Rahman, [ ... ], Humaira Zafar

A lethal ORC ATPase mutation is suppressed by alterations in ORC and RNA Pol II transcription components

Luis E. Martínez-Rodríguez, Stephen P. Bell

All-atom molecular dynamics simulation of Cyclophilin A in complex with Sanglifehrin A

Zahra Aliabadi, Alireza Mohebbi

Identification of Galectin-9 (Gal-9) as a B7-H4 binding partner and characterization of their glycosylation-dependent interaction that modulates T cell signaling within a multi-ligand/receptor network

Ravear Zhiqiang Wang, Fang Yang, Jianhua Sui

Mechanistic inhibition of herpes simplex virus-1 UL21 immune-evasion function by natural-product scaffolds: A multi-tier docking, dynamics, and energetic profiling approach

Muhammad Suleman, Imtiaz Ali, [ ... ], Hadi M. Yassine

Orchestration of kaempferol nuclear translocation by phase ii metabolic enzymes and efflux transporters suppresses colorectal cancer

Chishun Zhou, Qing Ning, [ ... ], Linlin Lu

A bioinformatic single-cell and structure-informed framework identifies a baicalin–CA2–keratinocyte state axis in atopic dermatitis

Boyan Yang, Guilin Zhou, Jun Dai

Identification of novel peripherally restricted risperidone-like dopamine D2 receptor antagonists for prolactin-mediated neuroprotection through a multi-stage in silico screening

Shinhyun Kim, Won Hee Jo, Jae Ok Cha, Min-Sun Kim

An efficient ranking deep neural network algorithm for the prediction of Ca²⁺ binding sites of the protein

Pritee Parwekar, Samudrala Gourinath, [ ... ], Asmir Butkovic

From structural insight to molecule: Integrative molecular simulations identify candidate pyruvate kinase activators

Doni Dermawan, Nasser Alotaiq

Long noncoding RNA Gpr137b-ps mediates 15-PGDH-induced angiogenesis in brain microvasculature following tMCAO in mice

Di Wang, Guojian Zhang, [ ... ], Yujuan Jiao

Binding Affinity Ranking at the Molecular Initiating Event (BARMIE): An open-source computational pipeline for the rapid screening of chemical interactions with steroid receptors from many species

Fernando Calahorro, Parsa Fouladi, [ ... ], Nic R. Bury

Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations

Muhammad Afaq Tahir, Tahir Ali Chohan, [ ... ], Khuram Ashfaq

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