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CNES Publications Archive: 2015



Active Nanophotonic Circuitry Based on Dielectric-loaded Plasmonic Waveguides

Alexey V. Krasavin, Anatoly V. Zayats

Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms

J LeBlanc, A Antipov, F Becca, I Bulik, G Chan, Chia-Min Chung, Youjin Deng, Michel Ferrero, T Henderson, Carlos Jiménez-Hoyos, Evgeny Kozik, Xuan-Wen Liu, Andrew Millis, Nikolay Prokofiev, Mingpu Qin, Gustavo Scuseria, Hao Shi, Boris Svistunov, Luca Tocchio, Igor Tupitsyn, Steven R. White, Shiwei Zhang, Bo-Xiao Zheng, Zhenyue Zhu, Emanuel Gull

Quantum Quenches in Chern Insulators

D. Caio, N. R. Cooper, M. J. Bhaseen

Binding of Capsaicin to the TRPV1 Ion Channel

Leonardo Darre Castell, Carmen Domene

Superluminal and stopped light due to mode coupling in confined hyperbolic metamaterial waveguides

Andres D. Neira, Gregory A. Wurtz, Anatoly V. Zayats




Metallic nanoparticles meet metadynamics

Pavan, K. Rossi, F. Baletto

Quantitative analysis of Multiagent systems through statistical model checking

Benjamin Herd, Simon Miles, Peter McBurney, Michael Luck

Enriching Great Britain’s National Landslide Database by searching newspaper archives

Faith E. Taylor, Bruce D. Malamud, Katy Freeborough, David Demeritt

Purcell effect in hyperbolic metamaterial resonators

Alexey P. Slobozhanyuk, Pavel Ginzburg, David A. Powell, Ivan Iorsh, Alexander S. Shalin, Paulina Segovia, Alexey V. Krasavin, Gregory A. Wurtz, Viktor A. Podolskiy, Pavel A. Belov, Anatoly V. Zayats

Prediagnostic serum glucose and lipids in relation to survival in breast cancer patients

Wahyu Wulaningsih, Mariam Vahdaninia, Mark Rowley, Lars Holmberg, Hans Garmo, Håkan Malmstrom, Mats Lambe, Niklas Hammar, Göran Walldius, Ingmar Jungner, Anthonius C. Coolen, Mieke Van Hemelrijck

Assembly of Influenza Hemagglutinin Fusion Peptides in a Phospholipid Bilayer by Coarse-grained Computer Simulations

Francesca Collu, Enrico Spiga, Christian D Lorenz, Franca Fraternali

Lateral forces on circularly polarizable particles near a surface

Francisco J. Rodríguez-Fortunõ, Nader Engheta, Alejandro Martínez, Anatoly V. Zayats

Spin-orbit interactions of light

Y. Bliokh, F. J. Rodríguez-Fortuño, F. Nori, A. V. Zayats


Saswati Ganguly, Surajit Sengupta, Peter Sollich

Switchable optical forces due to polarization-dependent spin-orbit coupling on particles near a surface

J. Rodriguez-Fortuno, N. Engheta, A. Martinez, A. V. Zayats

Levitating forces on polarized particles near anisotropic metamaterials

J. Rodriguez-Fortuno, A. V. Zayats

Hyperbolic metamaterial antenna for secondharmonic generation tomography

Paulina Segovia, Giuseppe Marino, Alexey V. Krasavin, Nicolas Olivier, Gregory A. Wurtz, Pavel A. Belov, Pavel Ginzburg, Anatoly V. Zayats

LSA SAF Meteosat FRP products-Part 2

Roberts, M. J. Wooster, W. Xu, P. H. Freeborn, J. J. Morcrette, L. Jones, A. Benedetti, H. Jiangping, D. Fisher, J. W. Kaiser

New field-based agricultural biomass burning trace gas, PM2.5, and black carbon emission ratios and factors measured in situ at crop residue fires in Eastern China

Tianran Zhang, Martin John Wooster, David C. Green, B Main

Pressure-Induced Amorphization and a New High Density Amorphous Metallic Phase in Matrix-Free Ge Nanoparticles

Niccolo R. C. Corsini, Yuanpeng Zhang, William R. Little, Ali Karatutlu, Osman Ersoy, Peter D. Haynes, Carla Molteni, Nicholas D. M. Hine, Ignacio Hernandez, Jesus Gonzaez, Fernando Rodriguez, Vadim V. Brazhkin, Andrei Sapelkin



Molecular Dynamics Simulations and Neutron Reflectivity as an Effective Approach To Characterize Biological Membranes and Related Macromolecular Assemblies

Leonardo Darre Castell, J. Iglesias-Fernandez, A. Kohlmeyer, H. Wacklin, Carmen Domene

Stochastic multi-configurational self-consistent field theory

Robert E. Thomas, Qiming Sun, Ali Alavi, George H. Booth

Surfactin at the Water/Air Interface and in Solution

Javier Iglesias-Fernández, Leonardo Darre Castell, Axel Kohlmeyer, Robert K. Thomas, Hsin Hui Shen, Carmen Domene

Boundary effects in finite size plasmonic crystals

I. Benetou, J. S. Bouillard, P. Segovia, W. Dickson, B. C. Thomsen, P. Bayvel, A. V. Zayats

Qualitative and Quantitative Protein Complex Prediction Through Proteome-Wide Simulations

Simone Rizzetto, Corrado Priami, Attila Csikász-Nagy

Turning Cucurbit[8]uril into a Supramolecular Nanoreactor for Asymmetric Catalysis

Lifei Zheng, Silvia Sonzini, Masyitha Ambarwati, Edina Rosta, Oren A. Scherman, Andreas Herrmann

NCG 5.0

Omer An, Giovanni M Dall’Olio, Thanos P Mourikis, Francesca Ciccarelli

An excited-state approach within full configuration interaction quantum Monte Carlo

S. Blunt, Simon D. Smart, George H. Booth, Ali Alavi

Antimicrobial peptide dendrimer interacts with phosphocholine membranes in a fluidity dependent manner

K. Lind, L Darré, C Domene, Z. Urbanczyk-Lipkowska, M. Cardenas, H. P. Wacklin



Structural Properties of Green Tea Catechins

Dominic Botten, Giorgia Fugallo, Franca Fraternali, Carla Molteni

Specifying the saturation temperature for the HyspIRI 4-μm channel

J. Realmuto, P. E. Dennison, M. Foote, M. S. Ramsey, M. J. Wooster, R. Wright

The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles

Jack B A Davis, Francesca Baletto, Roy L. Johnston

Tuning the effective plasma frequency of nanorod metamaterials from visible to telecom wavelengths

E. Nasir, S. Peruch, N. Vasilantonakis, W. P. Wardley, W. Dickson, G. A. Wurtz, A. V. Zayats

Low Speed Crack Propagation via Kink Formation and Advance on the Silicon (110) Cleavage Plane

James R. Kermode, Anna Gleizer, Guy Kovel, Lars Pastewka, Gábor Csányi, Dov Sherman, Alessandro De Vita

Electromigration Phenomena in Sintered Nanoparticle Ag Systems Under High Current Density

Ali Mansourian, Seyed Amir Paknejad, Wen Qiannan , Khalid Moh’D Abdalla Khtatba, Anatoly Zayats, Samjid Hassan Mannan

Dynamical behavior of a dangling bond dimer on a hydrogenated semiconductor

Szymon Godlewski, Marek Kolmer, Jakub Lis, Rafal Zuzak, Bartosz Such, Wojciech Gren, Marek Szymonski, Lev Kantorovich

Quantifying noise in mass spectrometry and yeast two-hybrid protein interaction detection experiments

Annibale, A. C C Coolen, N. Planell-Morell

Forgetting Fire: Traditional Fire Knowledge in Two Chestnut Forest Ecosystems of the Iberian Peninsula and its Implications for European Fire Management Policy

Francisco Seijo, James Millington, Robert Gray, Veronica Sanz, Jorge Lozano, Francisco Garcia-Serrano, Gabriel Sanguesa-Barreda, Jesus Julio Camarero

Random Matrix Spectra and Relaxation in Complex Networks

Reimer Kuehn



Anatomy of protein disorder, flexibility and disease-related mutations

Hui-Chun Lu, Sun Sook Chung, Arianna Fornili, Franca Fraternali

New fire diurnal cycle characterizations to improve fire radiative energy assessments made from MODIS observations

Andela, J. W. Kaiser, G. R. Van Der Werf, M. J. Wooster

The two-star model: exact solution in the sparse regime and condensation transition

Alessia Annibale, Owen Courtney

Coherent lattice dynamics in topological insulator Bi2 Te3 probed with time-resolved optical second-harmonic generation

Anton Y. Bykov, Tatiana V. Murzina, Nicolas Olivier, Gregory A. Wurtz, Anatoly V. Zayats

Derivation of greenhouse gas emission factors for peatlands managed for extraction in the Republic of Ireland and the United Kingdom

Thomas Smith

Large deviations of the maximum of independent and identically distributed random variables

Pierpaolo Vivo

Assembling the pieces of macromolecular complexes

Argyris Politis, Antoni J. Borysik

Hsp12p and PAU genes are involved in ecological interactions between natural yeast strains

Damaríz Rivero, Luisa Berná, Irene Stefanini, Enrico Baruffini, Agnes Bergerat, Attila Csikász-Nagy, Carlotta De Filippo, Duccio Cavalieri




Aristotelis Kittas, Amélie Barozet, Jekaterina Sereshti, Niels Grabe, Sophia Tsoka

Corrigendum to “Massive gene amplification drives paediatric hepatocellular carcinoma caused by bile salt export pump deficiency”

Fabio Iannelli, Agnese Collino, Shruti Sinha, Enrico Radaelli, Paola Nicoli, Lorenzo D’Antiga, Aurelio Sonzogni, Jamila Faivre, Marie Annick Buendia, Ekkehard Sturm, Richard J Thompson, A S Knisely, Gioacchino Natoli, Serena Ghisletti, Francesca D Ciccarelli

A unified fluctuation formula for one-cut β-ensembles of random matrices

Fabio Deelan Cunden, Francesco Mezzadri, Pierpaolo Vivo

Eliminating material constraints for nonlinearity with plasmonic metamaterials

Andres Barbosa Neira, Nicolas Olivier, Mazhar E. Nasir, Wayne Dickson, Gregory A. Wurtz, Anatoly V. Zayats

Neutron Scattering Studies of the Effects of Formulating Amphotericin B with Cholesteryl Sulfate on the Drug’s Interactions with Phospholipid and Phospholipid-Sterol Membranes

Foglia, S. E. Rogers, J. R P Webster, F. A. Akeroyd, K. F. Gascoyne, M. J. Lawrence, D. J. Barlow

Band-filling effect on magnetic anisotropy using a Green’s function method

Liqin Ke, Mark Van Schilfgaarde

Trading in markets with noisy information

Daan Bloembergen, Daniel Hennes, Peter McBurney, Karl Tuyls

Krylov-Projected Quantum Monte Carlo Method

Nicholas Blunt, Ali Alavi, George Booth



Invariant sums of random matrices and the onset of level repulsion

Zdzislaw Burda, Giacomo Livan, Pierpaolo Vivo

Meteosat SEVIRI Fire Radiative Power (FRP) Products from the Land Surface Analysis Satellite Applications Facility (LSA SAF): Part 1 – Algorithms, Product Contents & Analysis

J. Wooster, G. Roberts, P.H. Freeborn, W. Xu, Y. Govaerts, R. Beeby, J. He, A. Lattanzio, R. Mullen

Statistics of non-affine defect precursors

Saswati Ganguly, Surajit Sengupta, Peter Sollich

Emergent BCS regime of the two-dimensional fermionic Hubbard model

Youjin Deng, Evgeny Kozik, Nikolay V. Prokof’Ev, Boris V. Svistunov

Non-affine fluctuations and the statistics of defect precursors in the planar honeycomb lattice

Amartya Mitra, Saswati Ganguly, Surajit Sengupta, Peter Sollich

The mortality rates and the space-time patterns of John Snow’s cholera epidemic map

Narushige Shiode, Shino Shiode, Elodie Rod-Thatcher, Sanjay Rana, Peter Vinten-Johansen

Effective interactions and large deviations in stochastic processes

L. Jack, Peter Sollich

Skin Lipids

Enamul H. Mojumdar, Gert S. Gooris, David J. Barlow, M. Jayne Lawrence, Bruno Deme, Joke A. Bouwstra

Atomistic Description of Pressure-Driven Flow of Aqueous Salt Solutions through Charged Silica Nanopores

Neil R. Haria, Christian D. Lorenz

Energy flow in quantum critical systems far from equilibrium

J. Bhaseen, Benjamin Doyon, Andrew Lucas, Koenraad Schalm

Editorial for the Special Issue of Statistical Methods in Medical Research at the occasion of the 10th Anniversary of the Southampton Statistical Sciences Research Institute

Dankmar Böhning, Steven G. Gilmour, Peter W F Smith

Transform-both-sides nonlinear models for in vitro pharmacokinetic experiments

H M Mahbub Latif, Steven G. Gilmour

Module-based construction of plasmids for chromosomal integration of the fission yeast Schizosaccharomyces pombe

Yasutaka Kakui, Tomonari Sunaga, Kunio Arai, James Dodgson, Liang Ji, Attila Csikász-Nagy, Rafael Carazo-Salas, Masamitsu Sato



Effect of disorder on Raman scattering of single-layer Mo S2

Sandro Mignuzzi, Andrew J. Pollard, Nicola Bonini, Barry Brennan, Ian S. Gilmore, Marcos A. Pimenta, David Richards, Debdulal Roy

Reversible hydration of CH3NH3PbI3 in films, single crystals, and solar cells

Aurélien M A Leguy, Yinghong Hu, Mariano Campoy-Quiles, M. Isabel Alonso, Oliver J. Weber, Pooya Azarhoosh, Mark Van Schilfgaarde, Mark T. Weller, Thomas Bein, Jenny Nelson, Pablo Docampo, Piers R F Barnes

Semi-stochastic full configuration interaction quantum Monte Carlo

S. Blunt, Simon D. Smart, J. A. F. Kersten, George H. Booth, Ali Alavi

On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

Scott McKechnie, George H. Booth, Aron J. Cohen, Jacqueline M. Cole

Blocking the Passage

Matteo Calvaresi, Simone Furini, Carmen Domene, Andrea Bottoni, Francesco Zerbetto

Characterization of functional methylomes by next-generation capture sequencing identifies novel disease-associated variants

Fiona Allum, Xiaojian Shao, Frédéric Guénard, Marie Michelle Simon, Stephan Busche, Maxime Caron, John Lambourne, Julie Lessard, Karolina Tandre, Åsa K. Hedman, Tony Kwan, Bing Ge, Lars Rönnblom, Mark I. McCarthy, Panos Deloukas, Todd Richmond, Daniel Burgess, Timothy D. Spector, André Tchernof, Simon Marceau, Mark Lathrop, Marie Claude Vohl, Tomi Pastinen, Elin Grundberg, Kourosh R. Ahmadi, Chrysanthi Ainali, Amy Barrett, Veronique Bataille, Jordana T. Bell, Alfonso Buil, Emmanouil T. Dermitzakis, Antigone S. Dimas, Richard Durbin, Daniel Glass, Neelam Hassanali, Catherine Ingle, David Knowles, Maria Krestyaninova, Cecilia M. Lindgren, Christopher E. Lowe, Eshwar Meduri, Paola Di Meglio, Josine L. Min, Stephen B. Montgomery, Frank O. Nestle, Alexandra C. Nica, James Nisbet, Stephen O’Rahilly, Leopold Parts, Simon Potter, Johanna Sandling, Magdalena Sekowska, So Youn Shin, Kerrin S. Small, Nicole Soranzo, Gabriela Surdulescu, Mary E. Travers, Loukia Tsaprouni, Sophia Tsoka, Alicja Wilk, Tsun Po Yang, Krina T. Zondervan

The average number of distinct sites visited by a random walker on random graphs

Caterina De Bacco, Satya N. Majumdar, Peter Sollich

Modelling the emergence of polarity patterns for the intercellular transport of auxin in plants

Silvia Grigolon, Peter Sollich, Olivier C. Martin

The role of isomerization in the kinetics of self-assembly

David Abbasi-Pérez, J. Manuel Recio, Lev Kantorovich

Light emission in nonlocal plasmonic nanowire metamaterials

Brian M. Wells, Pavel Ginzburg, Anatoly Zayats, Viktor A. Podolskiy



Models of breast morphogenesis based on localization of stem cells in the developing mammary lobule

Gabriella Honeth, Tommaso Schiavinotto, Federico Vaggi, Rebecca Marlow, Tokuwa Kanno, Ireneusz Shinomiya, Sara Lombardi, Bharath Buchupalli, Rosalind Graham, Patrycja Gazinska, Vernie Ramalingam, Joy Burchell, Anand D Purushotham, Sarah E Pinder, Attila Csikasz-Nagy, Gabriela Dontu

Nonexistence of the Luttinger-Ward functional and misleading convergence of skeleton diagrammatic series for hubbard-like models

Evgeny Kozik, Michel Ferrero, Antoine Georges

Large-scale fluctuations of the largest Lyapunov exponent in diffusive systems

Laffargue, P. Sollich, J. Tailleur, F. Van Wijland

Increased signaling entropy in cancer requires the scale-free property of protein interaction networks

Andrew E. Teschendorff, Christopher R S Banerji, Simone Severini, Reimer Kuehn, Peter Sollich

Dynamics and instantaneous normal modes in a liquid with density anomalies

P. Ciamarra, P. Sollich

Quantifying pyroconvective injection heights using observations of fire energy

Gonzi, P. I. Palmer, R. Paugam, M. Wooster, M. N. Deeter

Improved split-plot and multistratum designs

Luzia A. Trinca, Steven G. Gilmour


Narushige Shiode, Shino Shiode

In Silico Identification of PAP-1 Binding Sites in the Kv1.2 Potassium Channel

Christian Jorgensen, Leonardo Darre, Kenno Vanommeslaeghe, Kiyoyuki Omoto, David Pryde, Carmen Domene

Bias-Exchange Metadynamics Simulations

Carmen Domene, Paolo Barbini, Simone Furini

Elucidating ligand binding and channel gating mechanisms in pentameric ligand-gated ion channels by atomistic simulations

Federico Comitani, Claudio Melis, Carla Molteni



Contagion in an Interacting Economy

Pierre Paga, Reimer Kühn

Optimizing Strontium Ruthenate Thin Films for Near-Infrared Plasmonic Applications

Laurentiu Braic, Nikolaos Vasilantonakis, Bin Zou, Stefan A. Maier, Neil McN Alford, Anatoly V. Zayats, Peter K. Petrov

Asymptotic variance of stationary reversible and normal Markov processes

Georgios Deligiannidis, Magda Peligrad, Sergey Utev

Scattering suppression from arbitrary objects in spatially dispersive layered metamaterials

Alexander S. Shalin, Pavel Ginzburg, Alexey A. Orlov, Ivan Iorsh, Pavel A. Belov, Yuri S. Kivshar, Anatoly V. Zayats

Space-time characteristics of micro-scale crime occurrences along a street network: an application of a network-based space-time search window technique for the analysis of crime incidents in Chicago

Shino Shiode, Narushige Shiode, Richard Block, Carolyn Block

Current through a multilead nanojunction in response to an arbitrary time-dependent bias

Michael Ridley, Angus Mackinnon, Lev Kantorovich

Spectra of random stochastic matrices and relaxation in complex systems

Reimer Kühn

Non-equilibrium steady states in the Klein-Gordon theory

Benjamin Doyon, Andrew Lucas, Koenraad Schalm, M. J. Bhaseen

Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces

Zhenwei Li, James R. Kermode, Alessandro De Vita



Simulated structure and imaging of NTCDI on Si(111)-7× 7

P. Jarvis, A. M. Sweetman, I. Lekkas, N. R. Champness, L. Kantorovich, P. Moriarty

Pooled Sequencing of 531 Genes in Inflammatory Bowel Disease Identifies an Associated Rare Variant in BTNL2 and Implicates Other Immune Related Genes

Natalie J Prescott, Benjamin Lehne, Kristina Stone, James C Lee, Kirstin Taylor, Jo Knight, Efterpi Papouli, Muddassar M Mirza, Michael A Simpson, Sarah L Spain, Grace Lu, Franca Fraternali, Suzannah J Bumpstead, Emma Gray, Ariella Amar, Hannah Bye, Peter Green, Guy Chung-Faye, Bu’Hussain Hayee, Richard Pollok, Jack Satsangi, Miles Parkes, Jeffrey C Barrett, John C Mansfield, Jeremy Sanderson, Cathryn M Lewis, Michael E Weale, Thomas Schlitt, Christopher G Mathew,

Accuracy of buffered-force QM/MM simulations of silica

Anke Peguiron, Lucio Colombi Ciacchi, Alessandro De Vita, James R. Kermode, Gianpietro Moras

Bridging topological and functional information in protein interaction networks by short loops profiling

Sun Sook Chung, Alessandro Pandini, Alessia Annibale, Anthony C. C. Coolen, N Shaun B Thomas, Franca Fraternali

Non-equilibrium conformal field theories with impurities

Bernard, B. Doyon, J. Viti

Hyperuniformity and phase separation in biased ensembles of trajectories for diffusive systems

Robert L. Jack, Ian R. Thompson, Peter Sollich

Pathway-level disease data mining through hyper-box principles

Lingjian Yang, Chrysanthi Ainali, Aristotelis Kittas, Frank Nestle, Lazaros G. Papageorgiou, Sophia Tsoka



Non-Equilibrium Steady States in Conformal Field Theory

Denis Bernard, Benjamin Doyon

Parabolic dunes and their transformations under environmental and climatic changes

Na Yan, Andreas C W Baas

Free Energies from Dynamic Weighted Histogram Analysis Using Unbiased Markov State Model

Edina Rosta, Gerhard Hummer

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T B Gilbert, Michael Wormit, Joerg Kussmann, Adrian W. Lange, Andrew Behn, Jia Deng, Xintian Feng, Debashree Ghosh, Matthew Goldey, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Rustam Z. Khaliullin, Tomasz Kus̈, Arie Landau, Jie Liu, Emil I. Proynov, Young Min Rhee, Ryan M. Richard, Mary A. Rohrdanz, Ryan P. Steele, Eric J. Sundstrom, H. Lee Woodcock, Paul M. Zimmerman, Dmitry Zuev, Ben Albrecht, Ethan Alguire, Brian Austin, Gregory J O Beran, Yves A. Bernard, Eric Berquist, Kai Brandhorst, Ksenia B. Bravaya, Shawn T. Brown, David Casanova, Chun Min Chang, Yunqing Chen, Siu Hung Chien, Kristina D. Closser, Deborah L. Crittenden, Michael Diedenhofen, Robert A. Distasio, Hainam Do, Anthony D. Dutoi, Richard G. Edgar, Shervin Fatehi, Laszlo Fusti-Molnar, An Ghysels, Anna Golubeva-Zadorozhnaya, Joseph Gomes, Magnus W D Hanson-Heine, Philipp H P Harbach, Andreas W. Hauser, Edward G. Hohenstein, Zachary C. Holden, Thomas C. Jagau, Hyunjun Ji, Benjamin Kaduk, Kirill Khistyaev, Jaehoon Kim, Jihan Kim, Rollin A. King, Phil Klunzinger, Dmytro Kosenkov, Tim Kowalczyk, Caroline M. Krauter, Ka Un Lao, Adèle D. Laurent, Keith V. Lawler, Sergey V. Levchenko, Ching Yeh Lin, Fenglai Liu, Ester Livshits, Rohini C. Lochan, Arne Luenser, Prashant Manohar, Samuel F. Manzer, Shan Ping Mao, Narbe Mardirossian, Aleksandr V. Marenich, Simon A. Maurer, Nicholas J. Mayhall, Eric Neuscamman, C. Melania Oana, Roberto Olivares-Amaya, Darragh P. Oneill, John A. Parkhill, Trilisa M. Perrine, Roberto Peverati, Alexander Prociuk, Dirk R. Rehn, Edina Rosta, Nicholas J. Russ, Shaama M. Sharada, Sandeep Sharma, David W. Small, Alexander Sodt, Tamar Stein, David Stück, Yu Chuan Su, Alex J W Thom, Takashi Tsuchimochi, Vitalii Vanovschi, Leslie Vogt, Oleg Vydrov, Tao Wang, Mark A. Watson, Jan Wenzel, Alec White, Christopher F. Williams, Jun Yang, Sina Yeganeh, Shane R. Yost, Zhi Qiang You, Igor Ying Zhang, Xing Zhang, Yan Zhao, Bernard R. Brooks, Garnet K L Chan, Daniel M. Chipman, Christopher J. Cramer, William A. Goddard, Mark S. Gordon, Warren J. Hehre, Andreas Klamt, Henry F. Schaefer, Michael W. Schmidt, C. David Sherrill, Donald G. Truhlar, Arieh Warshel, Xin Xu, Alán Aspuru-Guzik, Roi Baer, Alexis T. Bell, Nicholas A. Besley, Jeng Da Chai, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, Steven R. Gwaltney, Chao Ping Hsu, Yousung Jung, Jing Kong, Daniel S. Lambrecht, Wanzhen Liang, Christian Ochsenfeld, Vitaly A. Rassolov, Lyudmila V. Slipchenko, Joseph E. Subotnik, Troy Van Voorhis, John M. Herbert, Anna I. Krylov, Peter M W Gill, Martin Head-Gordon

Characterization of the aggregates formed by various bacterial lipopolysaccharides in solution and upon interaction with antimicrobial peptides

Gianluca Bello, Jonny Eriksson, Ann Terry, Katarina Edwards, M. Jayne Lawrence, David Barlow, Richard D. Harvey

Nonperturbative hydrodynamic model for multiple harmonics generation in metallic nanostructures

Pavel Ginzburg, Alexey V. Krasavin, Gregory A. Wurtz, Anatoly V. Zayats

Topological models of heteromeric protein assemblies from mass spectrometry

Anargyros Politis, Carla Schmidt, Elina Tjioe, Alan M. Sandercock, Keren Lasker, Yuliya Gordiyenko, Daniel Russel, Andrej Sali, Carol V. Robinson

Conduction and Selectivity in Na+ Channels Analyzed by Bias-Exchange Metadynamics Simulations

Simone Furini, Paolo Barbini, Carmen Domene

Permeation and Dynamics of an Open-Activated TRPV1 Channel

Leonardo Darré, Simone Furini, Carmen Domene

Applications of the generalized Langevin equation

Ness, L. Stella, C. D. Lorenz, L. Kantorovich

Utility based framework for optimal network measurement

Ben M. Parker, Steven G. Gilmour, John Schormans