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36 积分 2025-11-03 加入
Methods To Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous pKa Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling, and Using Explicit Solvent Molecules
10天前
已完结
What Is the Protonation State of Proteins in Crystals? Insights from Constant pH Molecular Dynamics Simulations
10天前
已完结
Furanosyl oxocarbenium ion stability and stereoselectivity
2个月前
已完结
The “cobra effect” in the imidazolinone series: how a donor can disable the nucleophilicity
3个月前
已完结
Co-delivery of icariside II and doxorubicin by self-assembled carrier-free nanofibers for anti-lung cancer therapy
3个月前
已完结
CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields
3个月前
已完结
All-Atom Simulation Method for Zeeman Alignment and Dipolar Assembly of Magnetic Nanoparticles
4个月前
已完结
CENCALC: A computational tool for conformational entropy calculations from molecular simulations
5个月前
已完结
Characterizing the ligand-binding affinity toward SARS-CoV-2 Mproviaphysics- and knowledge-based approaches
6个月前
已完结
Luteolin and glycyrrhetinic exert cooperative effect on liver cancer by selfassembling into carrier-free nanostructures
9个月前
已完结
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