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34 积分 2024-02-06 加入
CondenSimAdapter: A Versatile Builder for Multiscale Simulations of Protein Condensates with Broad Force-Field Compatibility and Robust Dense-Phase Relaxation
2天前
已完结
Combining Coarse-Grained Reactive Molecular Dynamics with an Enhanced-Sampling Method for MFI Zeolite Crystallization
3天前
已完结
ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations
10天前
已完结
Failure progression in the solid electrolyte interphase (SEI) on silicon electrodes
19天前
已完结
Reshaping the QM Region On-the-Fly: Adaptive-Shape QM/MM Dynamic Simulations of a Hydrated Proton in Bulk Water
2个月前
已完结
Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex
4个月前
已完结
Hamiltonian Grid-Based QM/MM Method with Mean-Field Embedding for Simulating Arbitrary Slab Geometries
5个月前
已完结
QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations
5个月前
已完结
NepoIP/MM: Toward Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects
5个月前
已完结
Water Dimer under Electric Fields: An Ab Initio Investigation up to Quantum Accuracy
6个月前
已完结
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