Simulate Time-integrated Coarse-grained Molecular Dynamics with Geometric Machine Learning

Simulate Time-integrated Coarse-grained Molecular Dynamics with Geometric Machine Learning

Molecular dynamics (MD) simulation is the workhorse of various scientific domains but is limited by high computational cost. Learning-based force fields have made major progress in accelerating ab-initio MD simulation but are still not fast enough for many real-world applications that require long-t...

पूर्ण विवरण

ग्रंथसूची विवरण
मुख्य लेखक:	Fu, Xiang
अन्य लेखक:	Jaakkola, Tommi S.
स्वरूप:	थीसिस
प्रकाशित:	Massachusetts Institute of Technology 2022
ऑनलाइन पहुंच:	https://hdl.handle.net/1721.1/144719

समान संसाधन

Coarse-grained molecular dynamics simulations of membrane proteins and peptides.
द्वारा: Bond, P, और अन्य
प्रकाशित: (2007)

Dissipative particle dynamics for advanced coarse-grained molecular dynamics simulation
द्वारा: Emadaldin Moeendarbary
प्रकाशित: (2010)

Integration of molecular coarse-grained model into geometric representation learning framework for protein-protein complex property prediction
द्वारा: Yang Yue, और अन्य
प्रकाशित: (2024-11-01)

Isotropic compression simulation of kaolinite using coarse-grained molecular dynamics
द्वारा: Nakamichi Yohei, और अन्य
प्रकाशित: (2024-01-01)

Coarse-graining auto-encoders for molecular dynamics
द्वारा: Wang, Wujie, और अन्य
प्रकाशित: (2020)

Towards dynamic pharmacophore models through the use of coarse grained molecular dynamic simulations
द्वारा: Michelarakis, N
प्रकाशित: (2019)

Peptide nanopores and lipid bilayers: interactions by coarse-grained molecular-dynamics simulations.
द्वारा: Klingelhoefer, J, और अन्य
प्रकाशित: (2009)

Protein-protein interactions by coarse-grain molecular dynamics
द्वारा: Hall, B, और अन्य
प्रकाशित: (2007)

Rapid thermal equilibration in coarse-grained molecular dynamics
द्वारा: Gill, S, और अन्य
प्रकाशित: (2006)

Coarse-grained molecular dynamics simulations of immobilized micelle systems and their interactions with hydrophobic molecules
द्वारा: Gokhale, Devashish, और अन्य
प्रकाशित: (2022)

Evaporation kinetics of nano water droplets using coarse-grained molecular dynamic simulations
द्वारा: Kieu, Hieu Trung, और अन्य
प्रकाशित: (2021)

Coarse-grained molecular dynamics simulations of the energetics of helix insertion into a lipid bilayer.
द्वारा: Bond, P, और अन्य
प्रकाशित: (2008)

interaction of phospholipase A2 with a phospholipid bilayer: Coarse−grained molecular dynamics simulations
द्वारा: Wee, C, और अन्य
प्रकाशित: (2008)

The interaction of phospholipase A2 with a phospholipid bilayer: coarse-grained molecular dynamics simulations.
द्वारा: Wee, C, और अन्य
प्रकाशित: (2008)

CGDB: a database of membrane protein/lipid interactions by coarse-grained molecular dynamics simulations.
द्वारा: Chetwynd, A, और अन्य
प्रकाशित: (2008)

Coarse-grained simulations of DNA overstretching.
द्वारा: Romano, F, और अन्य
प्रकाशित: (2013)

Cryptochrome magnetoreception: Time course of photoactivation from non-equilibrium coarse-grained molecular dynamics
द्वारा: Jessica L. Ramsay, और अन्य
प्रकाशित: (2024-12-01)

Carbon nanotube/detergent interactions via coarse-grained molecular dynamics.
द्वारा: Wallace, E, और अन्य
प्रकाशित: (2007)

Nanocars assembly on a surface: coarse-grained molecular dynamics study
द्वारा: M. Vaezi, और अन्य
प्रकाशित: (2024-05-01)

Asymmetric periodic boundary conditions for all-atom molecular dynamics and coarse-grained simulations of nucleic acids
द्वारा: Erban, R, और अन्य
प्रकाशित: (2023)

Coarse-Grained Molecular Dynamics Simulations of Organic Friction Modifier Adsorption on Rough Surfaces under Shear
द्वारा: Jiahao Tang, और अन्य
प्रकाशित: (2024-01-01)

Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining
द्वारा: Nicholas, TC, और अन्य
प्रकाशित: (2020)

Coarse-graining DNA for simulations of DNA nanotechnology.
द्वारा: Doye, J, और अन्य
प्रकाशित: (2013)

Effects of lipids on the activity and structural dynamics of gamma secretase: A study using coarse-grained molecular dynamics simulations
द्वारा: Ahmad Sajjad, और अन्य
प्रकाशित: (2024-07-01)

Coarse-graining network flow through statistical physics and machine learning
द्वारा: Zhang Zhang, और अन्य
प्रकाशित: (2025-02-01)

Machine-learned coarse-grained potentials for particles with anisotropic shapes and interactions
द्वारा: Gerardo Campos-Villalobos, और अन्य
प्रकाशित: (2024-09-01)

Coarse-graining molecular dynamics: stochastic models with non-Gaussian force distributions
द्वारा: Erban, R
प्रकाशित: (2019)

IsRNAcirc: 3D structure prediction of circular RNAs based on coarse-grained molecular dynamics simulation.
द्वारा: Haolin Jiang, और अन्य
प्रकाशित: (2024-10-01)

Entrograms and coarse graining of dynamics on complex networks
द्वारा: Faccin, M, और अन्य
प्रकाशित: (2017)

The effect of temperature and pressure on the self-assembly of dipalmitoylphosphatidylcholine using coarse-grained molecular dynamics
द्वारा: Shaari, Nurul Syahidah, और अन्य
प्रकाशित: (2014)

Accurate prediction of Forster resonance energy transfer during co-translational folding with coarse-grained molecular dynamics simulations
द्वारा: Nissley, DA, और अन्य
प्रकाशित: (2018)

Self-assembly of a simple membrane protein: coarse-grained molecular dynamics simulations of the influenza M2 channel.
द्वारा: Carpenter, T, और अन्य
प्रकाशित: (2008)

Systematic Coarse-Grained Models for Molecular Systems Using Entropy
द्वारा: Evangelia Kalligiannaki, और अन्य
प्रकाशित: (2019-11-01)

Understanding Chromatin Organization and Dynamics with Coarse-Grained Modeling
द्वारा: Liu, Shuming
प्रकाशित: (2024)

Coarse-grained collisionless dynamics with long-range interactions
द्वारा: Guido Giachetti, और अन्य
प्रकाशित: (2020-06-01)

Supporting data for the paper "Asymmetric periodic boundary conditions for all-atom molecular dynamics and coarse-grained simulations of nucleic acids"
द्वारा: Erban, R, और अन्य
प्रकाशित: (2023)

A Coarse-Grained Molecular Dynamics Simulation Using NAMD Package to Reveal Aggregation Profile of Phospholipids Self-Assembly in Water
द्वारा: Dwi Hudiyanti, और अन्य
प्रकाशित: (2014-01-01)

All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene
द्वारा: Olsson, Pär A.T., और अन्य
प्रकाशित: (2022)

All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene
द्वारा: Olsson, Pär AT, और अन्य
प्रकाशित: (2021)

Coarse-grained molecular dynamics study of membrane distillation through meso-size graphene channels
द्वारा: Zhang, Hui, और अन्य
प्रकाशित: (2020)