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Ish: Bias-force guided simulations combined with experimental validations towards GPR17 modulators identification
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
M Abraham, Teemu J. Murtola, Roland Schulz +4
MaqolaOchiq kirish201541 iqtibosABICanonical sampling through velocity rescaling
Giovanni Bussi, Davide Donadio, Michele Parrinello
MaqolaOchiq kirish200727 iqtibosABIParticle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems
Tom Darden, Darrin M. York, Lee G. Pedersen
MaqolaOchiq kirish199317 iqtibosABIOxidation destabilizes toxic amyloid beta peptide aggregation
Jamoliddin Razzokov, Maksudbek Yusupov, Annemie Bogaerts
MaqolaOchiq kirish201910 iqtibosABICHARMM36m: an improved force field for folded and intrinsically disordered proteins
Jing Huang, Sarah Rauscher, Grzegorz Nawrocki +5
MaqolaOchiq kirish20169 iqtibosABIA hierarchical approach to all‐atom protein loop prediction
Matthew P. Jacobson, David L. Pincus, Chaya S. Rapp +4
Maqola20045 iqtibosABIBoceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease
Chunlong Ma, M. Sacco, Brett L. Hurst +8
MaqolaOchiq kirish20204 iqtibosABIOPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
Chao Lü, Chuanjie Wu, Delaram Ghoreishi +10
Maqola20214 iqtibosABICHARMM-GUI<i>Membrane Builder</i>toward realistic biological membrane simulations
Emilia L. Wu, Xi Cheng, Sunhwan Jo +9
MaqolaOchiq kirish20143 iqtibosABIMechanistic Insights into SARS-CoV-2 Main Protease Inhibition Reveals Hotspot Residues
Parthiban Marimuthu, Suresh Gorle, Karnati Konda Reddy
MaqolaOchiq kirish20212 iqtibosABITeaching an old dog new tricks: Drug discovery by repositioning natural products and their derivatives
Sharh maqolaOchiq kirish20222 iqtibosABI