Ushbu ish iqtibos qilgan ishlar

82 ta ish

Ish: Into the Dynamics of Rotaxanes at Atomistic Resolution

Molecular dynamics with coupling to an external bath
Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren +2
Maqola198434 iqtibos
ABI
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
M Abraham, Teemu J. Murtola, Roland Schulz +4
Maqola201530 iqtibos
ABI
Polymorphic transitions in single crystals: A new molecular dynamics method
Michele Parrinello, A. Rahman
Maqola198127 iqtibos
ABI
Canonical sampling through velocity rescaling
Giovanni Bussi, Davide Donadio, Michele Parrinello
Maqola200723 iqtibos
ABI
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
Christopher I. Bayly, Piotr Cieplak, Wendy D. Cornell +1
Maqola19936 iqtibos
ABI
Development and testing of a general amber force field
Junmei Wang, Romain M. Wolf, James W. Caldwell +2
Maqola20045 iqtibos
ABI
PLUMED 2: New feathers for an old bird
Gareth A. Tribello, Massimiliano Bonomi, Davide Branduardi +2
Maqola20134 iqtibos
ABI
The Kolmogorov-Smirnov Test for Goodness of Fit
Frank J. Massey
Maqola19513 iqtibos
ABI
Promoting transparency and reproducibility in enhanced molecular simulations
Massimiliano Bonomi, Mattia Bernetti, Andrea Cesari +79
Maqola20193 iqtibos
ABI
Assessing the Reliability of the Dynamics Reconstructed from Metadynamics
Matteo Salvalaglio, Pratyush Tiwary, Michele Parrinello
Maqola20143 iqtibos
ABI
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
Alessandro Barducci, Giovanni Bussi, Michele Parrinello
Maqola20083 iqtibos
ABI
From Metadynamics to Dynamics
Pratyush Tiwary, Michele Parrinello
Maqola20133 iqtibos
ABI
Into the Dynamics of a Supramolecular Polymer at Submolecular Resolution
Davide Bochicchio, Matteo Salvalaglio, Giovanni M. Pavan
Maqola20173 iqtibos
ABI
How Defects Control the Out-of-Equilibrium Dissipative Evolution of a Supramolecular Tubule
Davide Bochicchio, Supaporn Kwangmettatam, Tibor Kudernác +1
Maqola20193 iqtibos
ABI
Molecular Factors Controlling the Isomerization of Azobenzenes in the Cavity of a Flexible Coordination Cage
Luca Pesce, Claudio Perego, Angela B. Grommet +2
Maqola20203 iqtibos
ABI
LINCS: A linear constraint solver for molecular simulations
Berk Hess, Henk Bekker, Herman J. C. Berendsen +1
Maqola19973 iqtibos
ABI
Putting Mechanically Interlocked Molecules (MIMs) to Work in Tomorrow’s World
J. Fraser Stoddart
Tahririyat maqolasi20142 iqtibos
ABI
Isokinetic Relationship, Isoequilibrium Relationship, and Enthalpy−Entropy Compensation
Lei Liu, Qing‐Xiang Guo
Sharh maqola20012 iqtibos
ABI
Molecular Dynamics Simulation of Amphiphilic Bistable [2]Rotaxane Langmuir Monolayers at the Air/Water Interface
Seung Soon Jang, Yun Hee Jang, Yong‐Hoon Kim +8
Maqola20052 iqtibos
ABI
Entropic Contribution to the Retention of Nonspherical Particles in Field-Flow Fractionation
Ronald Beckett, J. Calvin Giddings
Maqola19972 iqtibos
ABI
Molecular Shuttles Based on Tetrathiafulvalene Units and 1,5‐Dioxynaphthalene Ring Systems
Seogshin Kang, Scott A. Vignon, Hsian‐Rong Tseng +1
Maqola20042 iqtibos
ABI
A large and distinct rotation of the myosin light chain domain occurs upon muscle contraction
Josh E. Baker, Ingrid Brust‐Mascher, Sampath Ramachandran +2
Maqola19982 iqtibos
ABI
The chemistry of the mechanical bond
J. Fraser Stoddart
Sharh maqola20092 iqtibos
ABI
Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps
Pratyush Tiwary, Vittorio Limongelli, Matteo Salvalaglio +1
Maqola20152 iqtibos
ABI
Ground-State Thermodynamics of Bistable Redox-Active Donor–Acceptor Mechanically Interlocked Molecules
Albert C. Fahrenbach, Carson J. Bruns, Dennis Cao +1
Sharh maqola20122 iqtibos
ABI