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70 积分 2025-08-04 加入
Ligand Gaussian accelerated Molecular Dynamics 3 (LiGaMD3): Improved Calculations of Binding Thermodynamics and Kinetics of Both Small Molecules and Flexible Peptides
9天前
已完结
Discovery of Daraxonrasib (RMC-6236), a Potent and Orally Bioavailable RAS(ON) Multi-selective, Noncovalent Tri-complex Inhibitor for the Treatment of Patients with Multiple RAS-Addicted Cancers
12天前
已完结
Design and Evaluation of Bivalent K‐Ras Inhibitors That Target the CAAX Binding Site and the Acidic Surface of Farnesyltransferase and Geranylgeranyltransferase I
27天前
已完结
Terminal-Flip Monte Carlo: Accelerating the Convergence of Molecular Dynamics and Alchemical Free Energy Calculations
2个月前
已完结
Development of Novel Estradiol-Indole Hybrids Targeting SERT and ERβ as Potential Antidepressants
2个月前
已完结
Kinetic and Thermodynamic Assessment of Binding of Serotonin Transporter Inhibitors
2个月前
已完结
Small-Molecule Inhibitors Directly Targeting KRAS as Anticancer Therapeutics
2个月前
已完结
Exploring binding and allosteric energy landscapes for the KRAS interactions with effector proteins using Markov state modeling of conformational ensembles and allosteric network modeling
2个月前
已完结
Polyamine Binding to Acetylcholinesterase Revealed by Molecular Dynamics and Surface Plasmon Resonance
2个月前
已完结
De novo protein design with a denoising diffusion network independent of pretrained structure prediction models
2个月前
已完结
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