相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design
Ercheng Wang et al.
CHEMICAL REVIEWS (2019)
Drude Polarizable Force Field Parametrization of Carboxylate and N-Acetyl Amine Carbohydrate Derivatives
Poonam Pandey et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Simulations of the OKE Response in Simple Liquids Using a Polarizable and a Nonpolarizable Force Field
Kamil Polok
JOURNAL OF PHYSICAL CHEMISTRY B (2018)
Molecular insights into antibiotic resistance - how a binding protein traps albicidin
Lida Rostock et al.
NATURE COMMUNICATIONS (2018)
Mapping the Drude polarizable force field onto a multipole and induced dipole model
Jing Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Biomimetic Reactivity of Oxygen-Derived Manganese and Iron Porphyrinoid Complexes
Regina A. Baglia et al.
CHEMICAL REVIEWS (2017)
An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications
Justin A. Lemkul et al.
CHEMICAL REVIEWS (2016)
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
Ulf Ryde et al.
CHEMICAL REVIEWS (2016)
An empirical extrapolation scheme for efficient treatment of induced dipoles
Andrew C. Simmonett et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Advanced Potential Energy Surfaces for Molecular Simulation
Alex Albaugh et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Observation of coherent delocalized phonon-like modes in DNA under physiological conditions
Mario Gonzalez-Jimenez et al.
NATURE COMMUNICATIONS (2016)
Dynamic Kerr Effect Study on Six-Membered-Ring Molecular Liquids: Benzene, 1,3-Cyclohexadiene, 1,4-Cyclohexadiene, Cyclohexene, and Cyclohexane
Shohei Kakinuma et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
Carbohydrate-Aromatic Interactions in Proteins
Kieran L. Hudson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Acoustic separation of circulating tumor cells
Peng Li et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
Tuning the Hydrophobic Interaction: Ultrafast Optical Kerr Effect Study of Aqueous lonene Solutions
Francesca Palombo et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
THz time scale structural rearrangements and binding modes in lysozyme-ligand interactions
K. N. Woods
JOURNAL OF BIOLOGICAL PHYSICS (2014)
Hydration shells of proteins probed by depolarized light scattering and dielectric spectroscopy: Orientational structure is significant, positional structure is not
Daniel R. Martin et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Cation effect in the ionic solution optical Kerr effect measurements: A simulation study
Ruiting Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Terahertz underdamped vibrational motion governs protein-ligand binding in solution
David A. Turton et al.
NATURE COMMUNICATIONS (2014)
Polarizability series of aqueous polyatomic anions revealed by femtosecond Kerr effect spectroscopy
Mengqi Hou et al.
RSC ADVANCES (2014)
Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator
Pedro E. M. Lopes et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
A Polarizable Force Field of Dipalmitoylphosphatidylcholine Based on the Classical Drude Model for Molecular Dynamics Simulations of Lipids
Janamejaya Chowdhary et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Evidence of two distinct local structures of water from ambient to supercooled conditions
A. Taschin et al.
NATURE COMMUNICATIONS (2013)
Comparison of Low-Frequency Spectra between Aromatic and Nonaromatic Cation Based Ionic Liquids Using Femtosecond Raman-Induced Kerr Effect Spectroscopy
Hideaki Shirota
CHEMPHYSCHEM (2012)
A comparison of the solvation thermodynamics of amino acid analogues in water, 1-octanol and 1-n-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids by molecular simulation
Andrew S. Paluch et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Low frequency response of methanol/acetone mixtures: Optical Kerr effect and molecular dynamics simulations
K. Polok et al.
JOURNAL OF MOLECULAR LIQUIDS (2012)
Water Dynamics at Protein Interfaces: Ultrafast Optical Kerr Effect Study
Kamila Mazur et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
The dynamic crossover in water does not require bulk water
David A. Turton et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
The dynamical response of hen egg white lysozyme to the binding of a carbohydrate ligand
Veronica R. Moorman et al.
PROTEIN SCIENCE (2012)
Low-Frequency Modes of Aqueous Alkali Halide Solutions: An Ultrafast Optical Kerr Effect Study
Ismael A. Heisler et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
High-Performance Scalable Molecular Dynamics Simulations of a Polarizable Force Field Based on Classical Drude Oscillators in NAMD
Wei Jiang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water
H. J. Bakker et al.
CHEMICAL REVIEWS (2010)
Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model
J. Sala et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field
Haibo Yu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Lactose Binding to Galectin-1 Modulates Structural Dynamics, Increases Conformational Entropy, and Occurs with Apparent Negative Cooperativity
Irina V. Nesmelova et al.
JOURNAL OF MOLECULAR BIOLOGY (2010)
Broadband Depolarized Light Scattering Study of Diluted Protein Aqueous Solutions
Stefania Perticaroli et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Protein Flexibility and Conformational Entropy in Ligand Design Targeting the Carbohydrate Recognition Domain of Galectin-3
Carl Diehl et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Tracking G-protein-coupled receptor activation using genetically encoded infrared probes
Shixin Ye et al.
NATURE (2010)
Low-Frequency Modes of Aqueous Alkali Halide Solutions: Glimpsing the Hydrogen Bonding Vibration
Ismael A. Heisler et al.
SCIENCE (2010)
Microengineered Platforms for Cell Mechanobiology
Deok-Ho Kim et al.
Annual Review of Biomedical Engineering (2009)
Ultrafast Dynamics in Aprotic Molecular Liquids: A Femtosecond Raman-Induced Kerr Effect Spectroscopic Study
Hideaki Shirota et al.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2009)
A tense situation: forcing tumour progression
Darci T. Butcher et al.
NATURE REVIEWS CANCER (2009)
Glasslike behavior in aqueous electrolyte solutions
David A. Turton et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Optical Kerr effect studies of the dynamics of confined water
A. Tortschanoff et al.
MICROELECTRONICS JOURNAL (2008)
Intermediate filaments:: from cell architecture to nanomechanics
Harald Herrmann et al.
NATURE REVIEWS MOLECULAR CELL BIOLOGY (2007)
Depolarized light scattering versus optical Kerr effect.: II.: Insight into the dynamic susceptibility of molecular liquids
Alexander Brodin et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Ultrafast optical Kerr effect spectroscopy of water confined in nanopores of the gelatin gel
B. Ratajska-Gadomska et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Global changes in local protein dynamics reduce the entropic cost of carbohydrate binding in the arabinose-binding protein
Christopher A. MacRaild et al.
JOURNAL OF MOLECULAR BIOLOGY (2007)
Intermolecular polarizability dynamics of aqueous formamide liquid mixtures studied by molecular dynamics simulations
M. Dolores Elola et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Ultrafast dynamics in complex fluids observed through the ultrafast optically-heterodyne-detected optical-Kerr-effect (OHD-OKE)
Neil T. Hunt et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Electric fields at the active site of an enzyme: Direct comparison of experiment with theory
Ian T. Suydam et al.
SCIENCE (2006)
A polarizable model of water for molecular dynamics simulations of biomolecules
G Lamoureux et al.
CHEMICAL PHYSICS LETTERS (2006)
Scalable molecular dynamics with NAMD
JC Phillips et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Intrinsic dynamics of an enzyme underlies catalysis
EZ Eisenmesser et al.
NATURE (2005)
A theoretical DFT investigation of the lysozyme mechanism: Computational evidence for a covalent intermediate pathway
A Bottoni et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2005)
The design and implementation of FFTW3
M Frigo et al.
PROCEEDINGS OF THE IEEE (2005)
Structural relaxation in supercooled water by time-resolved spectroscopy
R Torre et al.
NATURE (2004)
Direct determination of vibrational density of states change on ligand binding to a protein
E Balog et al.
PHYSICAL REVIEW LETTERS (2004)
A super-linear minimization scheme for the nudged elastic band method
JW Chu et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Cell and molecular mechanics of biological materials
G Bao et al.
NATURE MATERIALS (2003)
Low-frequency modes of peptides and globular proteins in solution observed by ultrafast OHD-RIKES Spectroscopy
G Giraud et al.
BIOPHYSICAL JOURNAL (2003)
A perspective on enzyme catalysis
SJ Benkovic et al.
SCIENCE (2003)
Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
G Lamoureux et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Orientational dynamics of liquids confined in nanoporous sol-gel glasses studied by optical Kerr effect spectroscopy
RA Farrer et al.
ACCOUNTS OF CHEMICAL RESEARCH (2003)
Polarization-selective femtosecond Raman spectroscopy of low-frequency motions in hydrated protein films
JD Eaves et al.
CHEMICAL PHYSICS LETTERS (2003)
The effects of anion and cation substitution on the ultrafast solvent dynamics of ionic liquids: A time-resolved optical Kerr-effect spectroscopic study
G Giraud et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Isotropic and anisotropic Raman scattering from molecular liquids measured by spatially masked optical Kerr effect spectroscopy
CJ Fecko et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Genetic evidence that antibacterial activity of lysozyme is independent of its catalytic function
HR Ibrahim et al.
FEBS LETTERS (2001)
Ultrafast Raman-induced Kerr-effect of water:: Single molecule versus collective motions
K Winkler et al.
JOURNAL OF CHEMICAL PHYSICS (2000)