Published in J Chem Phys on December 15, 2005
Square ice in graphene nanocapillaries. Nature (2015) 2.02
Are Protein Force Fields Getting Better? A Systematic Benchmark on 524 Diverse NMR Measurements. J Chem Theory Comput (2012) 1.68
Balanced Protein-Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein Association. J Chem Theory Comput (2014) 1.47
Systematic improvement of a classical molecular model of water. J Phys Chem B (2013) 1.31
Free-energy landscape of the GB1 hairpin in all-atom explicit solvent simulations with different force fields: Similarities and differences. Proteins (2011) 1.16
A preformed binding interface in the unbound ensemble of an intrinsically disordered protein: evidence from molecular simulations. PLoS Comput Biol (2012) 1.15
Anomalies in bulk supercooled water at negative pressure. Proc Natl Acad Sci U S A (2014) 1.09
Simulations of a protein crystal with a high resolution X-ray structure: evaluation of force fields and water models. J Phys Chem B (2010) 1.03
Residue-specific α-helix propensities from molecular simulation. Biophys J (2012) 1.00
Classical electrostatics for biomolecular simulations. Chem Rev (2013) 1.00
Force-field dependence of chignolin folding and misfolding: comparison with experiment and redesign. Biophys J (2012) 0.97
Temperature and pressure dependence of the optimized soft-sticky dipole-quadrupole-octupole water model. J Chem Phys (2010) 0.96
Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models. J Chem Phys (2012) 0.95
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations. Chem Rev (2016) 0.94
Liquid-liquid transition in supercooled water suggested by microsecond simulations. Proc Natl Acad Sci U S A (2013) 0.93
Simple liquid models with corrected dielectric constants. J Phys Chem B (2012) 0.92
Thermodynamic Properties of Water Molecules at a Protein-Protein Interaction Surface. J Chem Theory Comput (2011) 0.92
Building Water Models: A Different Approach. J Phys Chem Lett (2014) 0.91
Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes. J Phys Chem B (2013) 0.91
Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model. J Chem Phys (2009) 0.91
Six-site polarizable model of water based on the classical Drude oscillator. J Chem Phys (2013) 0.90
Direct calculation of ice homogeneous nucleation rate for a molecular model of water. Proc Natl Acad Sci U S A (2015) 0.89
Evaluating the strength of salt bridges: a comparison of current biomolecular force fields. J Phys Chem B (2014) 0.88
Automated Optimization of Potential Parameters. J Chem Theory Comput (2013) 0.88
The large quadrupole of water molecules. J Chem Phys (2011) 0.88
Fast diffusion of water nanodroplets on graphene. Nat Mater (2015) 0.88
Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules. J Chem Inf Model (2013) 0.87
Solvation of Glucose, Trehalose, and Sucrose by the Soft Sticky Dipole-Quadrupole-Octupole Water Model. Chem Phys Lett (2010) 0.87
Water transport inside carbon nanotubes mediated by phonon-induced oscillating friction. Nat Nanotechnol (2015) 0.86
Vibrational spectroscopy of water at interfaces. Acc Chem Res (2011) 0.86
Calculation of local water densities in biological systems: a comparison of molecular dynamics simulations and the 3D-RISM-KH molecular theory of solvation. J Phys Chem B (2010) 0.85
The structural origin of anomalous properties of liquid water. Nat Commun (2015) 0.84
Benchmarking the thermodynamic analysis of water molecules around a model beta sheet. J Comput Chem (2012) 0.84
Molecular mechanism for cavitation in water under tension. Proc Natl Acad Sci U S A (2016) 0.83
A statistical mechanical theory for a two-dimensional model of water. J Chem Phys (2010) 0.82
Strength of hydrogen bonds of water depends on local environment. J Chem Phys (2012) 0.82
Structure of the floating water bridge and water in an electric field. Proc Natl Acad Sci U S A (2012) 0.81
Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimation. J Comput Chem (2013) 0.81
UNDERSTANDING STRUCTURAL EFFECTS OF MULTIPOLE MOMENTS ON AQUEOUS SOLVATION OF IONS USING THE SOFT-STICKY DIPOLE-QUADRUPOLE-OCTUPOLE WATER MODEL. Chem Phys Lett (2010) 0.81
Water dynamics in protein hydration shells: the molecular origins of the dynamical perturbation. J Phys Chem B (2014) 0.80
Quantifying the entropy of binding for water molecules in protein cavities by computing correlations. Biophys J (2015) 0.80
A new phase diagram of water under negative pressure: The rise of the lowest-density clathrate s-III. Sci Adv (2016) 0.79
Morphologies Observed in Ultraflexible Microemulsions with and without the Presence of a Strong Acid. ACS Cent Sci (2016) 0.79
An Analysis of Biomolecular Force Fields for Simulations of Polyglutamine in Solution. Biophys J (2015) 0.78
Modest influence of FRET chromophores on the properties of unfolded proteins. Biophys J (2014) 0.78
Water: A Tale of Two Liquids. Chem Rev (2016) 0.78
The hydrophobic effect in a simple isotropic water-like model: Monte Carlo study. J Chem Phys (2014) 0.78
The liquid-vapor equilibria of TIP4P/2005 and BLYPSP-4F water models determined through direct simulations of the liquid-vapor interface. J Chem Phys (2015) 0.78
Studying the role of cooperative hydration in stabilizing folded protein states. J Struct Biol (2016) 0.78
Trimethylamine N-oxide stabilizes proteins via a distinct mechanism compared with betaine and glycine. Proc Natl Acad Sci U S A (2017) 0.78
Perturbation of long-range water dynamics as the mechanism for the antifreeze activity of antifreeze glycoprotein. J Phys Chem B (2014) 0.77
United polarizable multipole water model for molecular mechanics simulation. J Chem Phys (2015) 0.77
Pressure-induced structural transition of mature HIV-1 protease from a combined NMR/MD simulation approach. Proteins (2015) 0.77
Notes on simulating two-dimensional Raman and terahertz-Raman signals with a full molecular dynamics simulation approach. Struct Dyn (2015) 0.77
Glass polymorphism in glycerol-water mixtures: I. A computer simulation study. Phys Chem Chem Phys (2016) 0.77
Towards a structural biology of the hydrophobic effect in protein folding. Sci Rep (2016) 0.77
Highly compressed two-dimensional form of water at ambient conditions. Sci Rep (2013) 0.77
Role of solvation in pressure-induced helix stabilization. J Chem Phys (2014) 0.76
Secondary Structure of Rat and Human Amylin across Force Fields. PLoS One (2015) 0.76
Spatial Decomposition of Translational Water-Water Correlation Entropy in Binding Pockets. J Chem Theory Comput (2015) 0.76
Computational investigation of dynamical transitions in Trp-cage miniprotein powders. Sci Rep (2016) 0.75
Segregated water observed in a putative fish embryo cryopreservative. R Soc Open Sci (2016) 0.75
Toward Accurate Adsorption Energetics on Clay Surfaces. J Phys Chem C Nanomater Interfaces (2016) 0.75
Evidence from mixed hydrate nucleation for a funnel model of crystallization. Proc Natl Acad Sci U S A (2016) 0.75
Identification and Structural Characterization of an Intermediate in the Folding of the Measles Virus X Domain. J Biol Chem (2016) 0.75
Molecular dynamics simulation of water permeation through the alpha-hemolysin channel. J Biol Phys (2015) 0.75
The Boson peak in supercooled water. Sci Rep (2013) 0.75
Liquid-liquid phase separation of N-isopropylpropionamide aqueous solutions above the lower critical solution temperature. Sci Rep (2016) 0.75
Computational investigation of cold denaturation in the Trp-cage miniprotein. Proc Natl Acad Sci U S A (2016) 0.75
Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water. Sci Adv (2016) 0.75
Origin of hydrophobicity and enhanced water hydrogen bond strength near purely hydrophobic solutes. Proc Natl Acad Sci U S A (2016) 0.75
Accuracy limit of rigid 3-point water models. J Chem Phys (2016) 0.75
Characterization of the Local Structure in Liquid Water by Various Order Parameters. J Phys Chem B (2015) 0.75
Quantitative interpretation of FRET experiments via molecular simulation: force field and validation. Biophys J (2015) 0.75
Pressure modulates the self-cleavage step of the hairpin ribozyme. Nat Commun (2017) 0.75
Metal Ion Modeling Using Classical Mechanics. Chem Rev (2017) 0.75
Electric fields can control the transport of water in carbon nanotubes. Philos Trans A Math Phys Eng Sci (2016) 0.75
Prediction of the permeability of neutral drugs inferred from their solvation properties. Bioinformatics (2015) 0.75
A Theoretical Study of the Hydration of Methane, from the Aqueous Solution to the sI Hydrate-Liquid Water-Gas Coexistence. Int J Mol Sci (2016) 0.75
Density functional theory and molecular dynamics study of the uranyl ion (UO₂)²⁺. J Mol Model (2014) 0.75
Structural and dynamical properties of Li+-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface. J Mol Model (2014) 0.75
Balance between hydration enthalpy and entropy is important for ice binding surfaces in Antifreeze Proteins. Sci Rep (2017) 0.75
How Water's Properties Are Encoded in Its Molecular Structure and Energies. Chem Rev (2017) 0.75
Effect of partial atomic charges on the calculated free energy of solvation of poly(vinyl alcohol) in selected solvents. J Mol Model (2015) 0.75
A potential model for the study of ices and amorphous water: TIP4P/Ice. J Chem Phys (2005) 1.36
Clindamycin with primaquine for Pneumocystis carinii pneumonia. Lancet (1989) 1.22
Pyrogens specifically disrupt the acquisition of a task involving cognitive processing in the rat. Brain Behav Immun (1995) 1.13
The thickness of a liquid layer on the free surface of ice as obtained from computer simulation. J Chem Phys (2008) 1.05
Mild sustained and intermittent hypoxia induce apoptosis in PC-12 cells via different mechanisms. Am J Physiol Cell Physiol (2004) 1.05
Phase diagram of water from computer simulation. Phys Rev Lett (2004) 0.97
Once-daily therapy with ceftriaxone compared with daily multiple-dose therapy with cefotaxime for serious bacterial infections: a randomized, double-blind study. J Infect Dis (1989) 0.97
Glomangiosarcoma of the hypothenar eminence: a case report. Chir Main (2005) 0.92
Homogeneous ice nucleation at moderate supercooling from molecular simulation. J Am Chem Soc (2013) 0.91
Solubility of KF and NaCl in water by molecular simulation. J Chem Phys (2007) 0.90
Investigation of the salting out of methane from aqueous electrolyte solutions using computer simulations. J Phys Chem B (2007) 0.89
Phase diagram of model anisotropic particles with octahedral symmetry. J Chem Phys (2007) 0.89
Fluid-solid equilibrium of carbon dioxide as obtained from computer simulations of several popular potential models: the role of the quadrupole. J Chem Phys (2013) 0.89
Tracing the phase diagram of the four-site water potential (TIP4P). J Chem Phys (2004) 0.88
Milk supplemented with immune colostrum: protection against rotavirus diarrhea and modulatory effect on the systemic and mucosal antibody responses in calves experimentally challenged with bovine rotavirus. Vet Immunol Immunopathol (2010) 0.86
Identification of C-banded chromosomes in meiosis and the analysis of nucleolar activity in Avena byzantina C. Koch cv 'Kanota'. Theor Appl Genet (1992) 0.86
The phase diagram of water at negative pressures: virtual ices. J Chem Phys (2009) 0.86
Plastic crystal phases of simple water models. J Chem Phys (2009) 0.86
Dielectric constant of ices and water: a lesson about water interactions. J Phys Chem A (2010) 0.83
On the reaction mechanism of class Pi glutathione S-transferase. Proteins (1997) 0.83
Determining the three-phase coexistence line in methane hydrates using computer simulations. J Chem Phys (2010) 0.82
Solubility of NaCl in water by molecular simulation revisited. J Chem Phys (2012) 0.81
Phase diagram of water under an applied electric field. Phys Rev Lett (2011) 0.80
Note: Equation of state and compressibility of supercooled water: simulations and experiment. J Chem Phys (2011) 0.78
Properties of ices at 0 K: a test of water models. J Chem Phys (2007) 0.78
A potential model for methane in water describing correctly the solubility of the gas and the properties of the methane hydrate. J Chem Phys (2006) 0.78
Glycogenolytic substances, hepatic and systemic lactate, and food intake in rats. Am J Physiol (1984) 0.78
Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS. J Chem Phys (2012) 0.78
The peroxidase isozymes of the wheat kernel: tissue and substrate specificity and their chromosomal location. Theor Appl Genet (1987) 0.78
Freezing transition and interaction potential in monolayers of microparticles at fluid interfaces. Langmuir (2011) 0.78
Free energy calculations for molecular solids using GROMACS. J Chem Phys (2013) 0.77
Computing the free energy of molecular solids by the Einstein molecule approach: ices XIII and XIV, hard-dumbbells and a patchy model of proteins. J Chem Phys (2008) 0.77
Anorexia elicited by different catecholamines in rats. Appetite (1987) 0.77
Herpes simplex type 2 pericarditis and bilateral facial palsy in a patient with AIDS. J Infect Dis (1989) 0.77
Heat capacity of water: A signature of nuclear quantum effects. J Chem Phys (2010) 0.76
Cellular defense in an Arthropod in response to infection with a Salmonella typhimurium strain. Antonie Van Leeuwenhoek (1969) 0.76
Determining the phase diagram of water from direct coexistence simulations: the phase diagram of the TIP4P/2005 model revisited. J Chem Phys (2013) 0.76
Isotropic-nematic phase transition: Influence of intramolecular flexibility using a fused hard sphere model. Phys Rev E Stat Nonlin Soft Matter Phys (2001) 0.76
The role of matching menstrual data with hormonal measurements in evaluating effectiveness of postcoital contraception. Contraception (1999) 0.76
[Action of two strains of Salmonella typhimurium on a lepidopteron]. Bull World Health Organ (1968) 0.75
Additional comments on screening mammography. Am Fam Physician (2001) 0.75
[Enalapril in essential arterial hypertension]. Rev Med Chil (1989) 0.75
Note: a simple correlation to locate the three phase coexistence line in methane-hydrate simulations. J Chem Phys (2013) 0.75
Melting point and phase diagram of methanol as obtained from computer simulations of the OPLS model. J Chem Phys (2010) 0.75
Solid-solid and solid-fluid equilibria of the most popular models of methanol obtained by computer simulation. J Phys Chem B (2011) 0.75
A collaborative model to enhance the functioning of the school child with asthma. Chest (1999) 0.75
[Use of gentamycin levels by clinicians]. Union Med Can (1982) 0.75
A new successful therapy for fetal chylothorax by intrapleural injection of maternal blood. Ultrasound Obstet Gynecol (2003) 0.75
The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase. Phys Chem Chem Phys (2008) 0.75
The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models. Phys Chem Chem Phys (2007) 0.75
Bovine babesiosis: a review of recent advances. Arch Med Res (1994) 0.75
Quantum effects on the maximum in density of water as described by the TIP4PQ/2005 model. J Chem Phys (2009) 0.75
Calculation of the melting point of alkali halides by means of computer simulations. J Chem Phys (2012) 0.75
[Clinically apparent liver damage during brief tuberculosis therapy]. Rev Med Chil (1981) 0.75
[Anatomo-clinical conference at the Hotel-Dieu in Montreal]. Union Med Can (1992) 0.75
Effect of aminoglycosides on the disposition of thyroid hormones and thyroglobulin. Clin Pharmacol Ther (1985) 0.75
Order-disorder transition in the solid phase of a charged hard sphere model. Phys Rev Lett (2000) 0.75
A teaching attachment for retinoscopy. Ophthalmology (1987) 0.75
[Cutters and drillers: 2 different coal pneumoconioses?]. Rev Mal Respir (1984) 0.75
Growth of Candida utilis in solid state fermentation. Biotechnol Adv (1993) 0.75
Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: comparison with flexible models. J Chem Phys (2004) 0.75
Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling. Phys Chem Chem Phys (2014) 0.75
Increased sensitivity to triiodothyronine (T3) of broiler lines with a high susceptibility for ascites. Br Poult Sci (1994) 0.75
[Emphysematous pyelonephritis: 3 cases]. Rev Med Chil (1991) 0.75
Glutamate agonists release excitatory aminoacids from rat astrocytes. Arch Ital Biol (2003) 0.75
[Imipenem: correlation between agar diffusion tests and agar dilution tests]. Union Med Can (1987) 0.75
[Sodium, potassium and chlorine contents of some commercial milks and estimation of renal fluid load]. Bol Med Hosp Infant Mex (1975) 0.75