GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

Metadynamics calculations of large chemical systems with ab initio methods are computationally prohibitive due to the extensive sampling required to simulate the large degrees of freedom in these systems. To address this computational bottleneck, we utilized a GPU-enhanced density functional tight b...

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Номзүйн дэлгэрэнгүй

Үндсэн зохиолчид:	Anshuman Kumar, Pablo R. Arantes, Aakash Saha, Giulia Palermo, Bryan M. Wong
Формат:	Artigo
Хэл сонгох:	Inglês
Хэвлэсэн:	MDPI AG 2023-01-01
Цуврал:	Molecules
Нөхцлүүд:	DFTB metadynamics GPUs free energies thermodynamics cloud computing
Онлайн хандалт:	https://www.mdpi.com/1420-3049/28/3/1277
Шошгууд:	Шошго нэмэх Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!