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• In a membrane environment with a strong positive curvature strain, Drs B2 can adopt a flexible helix − hinge − helix structure that facilitates the concomitant insertion of the strongly hydrophobic N - and C-termini of the peptide into the acyl core of the membrane. alamethicin allostery antimicrobial-peptide barrel-stave beta-adrenergic bicelles charge cholesterol clustering coarse-grain convergence defensin dendrite dipole-lattice electrostatics error-analysis fabp finite-size-effect flip-flop flu fluorination forcefield free-energy generalized-born glycophorin gpcr hemagglutinin hydrophobicity-scale hydrophobic-mismatch implicit-membrane implicit-solvent inherent-structure integrator ion-channel ion-solvation jarzynski lipid-curvature lipid-protein-interactions lipopeptide magainin md me membrane membrane-electrostatics membrane-forcefield membrane-fusion membrane-proteins methods nanotube network-model nmr pca pengyu pmf pores porin pressure-profile protein-folding protein-hydration rafts ras replica-exchange rhodopsin rigid-body shaw simulation solvation steered-md structure structure-prediction superposition thermostats water waxs wham CiteULike organises scholarly (or academic) papers or literature and provides bibliographic (which means it makes bibliographies) for universities and higher education establishments. —  CiteULike: Everyone's library
• © 2009 Wiley-Liss, Inc. 1 2f2b-cells 3d a2 aaa-atpase aaatpas aaatpase abad09pdf abbas08pdf abc ablation abreu03pdf absent absorption abt-737 acid acidfication acidic acids acoustic acridine actin action activate activation activator activators active activity acyl addition additivity adhesions adipocytes adp adsorption ae2 aerbaj03pdf afm agent aggregates aggregation agonist agonists ahern08pdf ailer09pdf alam09apdf alam09pdf alamethicin alanine albumin alcohols alessa07pdf aligned alignment alkali alkaline alkane alkanols all alleva08pdf allosteic allosteric allostery almeida08pdf aloptosis alpha altamir08pdf alternate alternating altherosclerosis alzheimer alzheimers amantadine amiloid amino ammonia amphipathic amphipatic amphiphaths amphiphile amphiphiles amphipile amphipiles amphopilic amphotericin amuloid amylod amyloid analysis analytical anchored anchoring and andersen andre08pdf anesthesia anesthetic anesthetics anethetics angiogenesis angle angles anion anions anisotropy annotation anomolies anomolous anomolus anternative anthra anthrax anti anti - anti-apoptosis antibacterial anti-bacterial antibiotic antibody anticancer antifreeze antigen antimicrobial antiplasmodial antitumor antiviral apob100 apoe apolipoprotein apoptosis apoptotic apoptotsis apotopsis apotosis application aqueous arab08pdf arcisi09pdf area arginine arkhip08pdf arnoul08pdf arouri08pdf arthritis artifact ashraf08pdf aspiration aspp2 assay assays assel08pdf assemble assembly assignment association associative asymmetric asymmetry atherosclerosis atom atomic atp atpase attachment attractive autoimmune autophagosomes autophagy avbel09pdf avidin aytun08pdf b1 backbone bacteria bacterial bacteriorhodopsin bad bak balali09pdf balaz09pdf barik08pdf barrier barriers barth barth09pdf base based basili09pdf basis bates07pdf bates08pdf bax bcl-2 bcl-x bclxl bcl-xl bead beam beck08pdf beclin-1 beel08pdf behaior behavior behrin08pdf belhoc04pdf beliko09pdf benabu09pdf benn94apdf benne94pdf 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enzyme enzymes epand08pdf epithelia epost02pdf equation equations equilibria equilibrium equinatoxin equivalent er erbb2 ergosterol erythropoiesis erytropoiesis escrt esr esteb07pdf etxebat08pdf eukaryotic evaluation evaporation evolution exact examples exchange exchanger exclusion exerowa1992 exerowa2002 exit experiment experimental explanation expressing expression extended extracellular extrensic extrusion facciol08pdf facilitators factor factors failure fakhra09pdf falck04apdf falck08pdf family fanani08pdf fanucc08pdf fas fast fat fatty fcs feigen08pdf fence fens08pdf fergus08pdf fernan03pdf fernan08pdf ferre09pdf fibril fidorr08pdf field fields file film films fine fische07pdf fission fissopm fit fitr fitting fixation flacke08pdf flanner08pdf flavin flaw fleche08pdf flemming flexibility flip flipases flip-flop flocculation flop flourescent flow flows fluctuation fluctuations fluid fluidity fluids fluidsimulation fluorence fluorescein fluorescence fluorescent fluorinated 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grain grained gramicidin grandient graves08pdf gravit01pdf green08pdf griepe08pdf griffin97pdf grills08pdf gronen08pdf groups growth gspond08pdf gubern08pdf guest guha08pdf guigas08pdf guv guvs h hadjic08pdf hagedor08pdf hager09pdf hair hairpin halling08pdf halos08pdf hammes08pdf hammon09pdf han08pdf hanse07apdf harden09pdf hartin08pdf hatter05pdf haufe08pdf haupts98pdf hayash09pdf he08pdf headgroup heart heat heath08pdf heating hebda08pdf hedgehog heerkl08pdf heikal00pdf heimb07pdf helfrich helical helices helicies helix helledie hematopoetic hemifluorinated hemifusion henner08pdf henner09pdf hepatic hepatitis hepatits hepatotoxicity her heterogeity heterogeneities heterogeneity heterogenity hexagonal hexane hickel08pdf high hindered hinge hink histadine histone history hiv hldl hochstr09pdf hocken93pdf hofmeister hollin09pdf holtze08pdf hom homeostasis homoeostasis homology honer08pdf hoope08pdf hoppin09pdf hormone hosod08pdf host hoye08pdf hozoji08pdf hpv hs60 hu08pdf huang08pdf human hvcn1 hwang06pdf hwang08pdf hybrid hydration hydrocarbon hydrodynamic hydrogen hydrogens hydrophic hydrophobic hydrophobicity hydroxyapatite hydroxyl hypertrophy hypothesis hysteresis identification il-6 illya08pdf image imaging imm immunity imura08pdf in inactivating inclusion inclusions incorporation increment independent independnet index induced induction infant08pdf infected infection infectious inflammatory influenza inhibit inhibition inhibiton inhibitor inhibitor-1 inhibitors inhibtor inhomgeneities inhomogeneities inhomogeneity inhomogeneous initiation injection inschemic inserion insertion integral integration integrative integrin interacting interaction interaction31p interactions interal interanl intercalation intercellular interface interfaces interfacial interferometry interferon interior intermediates intermembrane intermolecular internal interview intracellular intramembrane intreacellular intrensic intrinsic intrinsically inverse inward ion ionic ionization ions iron ischemia ischemic islet isom08pdf isomer isotherm iyeng09pdf jabbou08pdf jachims08pdf jain08pdf jamet08pdf jang08pdf janick08pdf jayar08pdf jeanf08pdf jiang08pdf jin08pdf jnk john08pdf jones jovan09pdf jurgen97pdf jurkat k kadoh09pdf kafsac09pdf kagan06pdf kagan08pdf kamar08pdf kann08pdf kantar08pdf kapet09pdf karve08pdf katz08pdf kaufm08pdf kawash08pdf kawask97apdf kayak08pdf kcl keener08pdf keller06pdf kemper08pdf kent08pdf kenwar08pdf keratinocytes khaza08pdf khodad08pdf khuran09pdf kilsdo95pdf kim08pdf kim09pdf kinase kinetic kinetics kinteics kintic klein09pdf kobus05pdf koehl08pdf koehl09pdf kollur08pdf koppel76pdf koppel94pdf korb09pdf korch00pdf korkm08pdf kouno08pdf kragh98pdf krish07pdf krishn08pdf kroemer08pdf ksca ku70 kucerk08pdf kucerka08pdf kuhla08pdf kumars08pdf kutik08pdf kyoung08pdf laage08pdf label labeling lacost09pdf lacroi08pdf lamellar lammellar landscape landsh08pdf langevin langmuir large laser later lateral lattic laught86pdf lauren09pdf layer ldl ldlr 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models modification modlecular modulation modulator modulators modulus mohaz08pdf molceular molecular moleculat molecule molski01pdf molten moment momp mon08pdf mondal08pdf monitor monolayer monomer monotopic monoxide montal03pdf monte moore08apdf moore08pdf moore09pdf morales08pdf morin08pdf morphologic morphology motif motifs motion motive motoya95pdf mouri08pdf movement mpt mscl mscs mullard08pdf muller08pdf multicomponent multidrug multilamellar multiple multiscal multiscale multispanning munday09pdf muscle mutagenesis mutant mutantion mutation mutations mvb myc myristoylated n na nacl nadh naido08pdf nak nakaga08pdf nakamu08pdf nakaza08pdf nanga08pdf nanobeads nanoemulsion nanoemulsions nanoparticle nanoparticles nanopore nanoscopic nanostructures nanotechnoloyg nanotube nantech naraya05pdf narrow nasrab09pdf native natural near necrosis necrotic neet08pdf negative neiman neimann network networks neuclear neuron neurons neuroprotection neurosecretory neutron neutrophil neutrophile 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• An ellipsoidal reaction field model is preferred for these highly one-dimensional molecules having strongly anisotropic polarizabilities. ab absorption acetamide adf afmm aladan amber amber99sb amide aminoacids amphiphiles antibiotic antimicrobial antimicrobialpeptide antimicrobialpeptides aromaticaminoacids becke benzene benzene-h20 benzene-water bilayer bilayers calculations carbenium carbocation casscf cation-pi cea charge charge-transfer chiral claire cluster clusters coarsegrain coarsegrained coarse-grained coarse-grained-models collagen colloids compounds conventions convergence coupled_oscillators cpmd cristal cristalviolet crystalstructure crystalviolet cv ddft defects dft dpc dppg dr1 drf dynamics edft efd efish electricdipole elph enzyme esses excited excitedstate experiment experiments femtosecond field fields finite fluorescence force forcefields forcematching formaldehyde formamide fuelcell functional functionals gaussian geometruoptimization gp41 gromacs guanine gw helge helix hiv hrs hyperpolarizability hyperpoparizability hyperralayscattering imaging imidazole implementation indanonce indole initio interfaces ions lamellar lanthanides lasim lc-tddft light lipid lipidmonolayers lipids liquiscrystals local_fields lsdau magainin magainine malachitegreen marivi mathematique mc md melittin melitttin membrane membraneprotein metadynamics metal method methylorange methylviolet mgcni3 micelle micelles microscopy microsolvation mixed-valence model moleculardynamics molecules moment myosin nlo nlodye nlodyes nlopredict nma nmr non-covalent nonlinear octopus octupolar oniom onl onsager opls oplsaa optic optical optics organic parallel_tempering pcm pdb pem peptide peptides perdew phasediagram phases photodetachment planeity pna polarisability polyimide polymer pore pores porphin porphyrin pp pp2 proc protein proteine protontransfert puroindoline pyridilaxazole qacr qchem qmmm qm-mm quild rayleigh realtddft remd resistance review saop scattering scrf sds sers sgh shg siesta simulation simulations small solid solute_tempering solvation solvationdynamics solvent sos spce spectrum states structure surface surfactants tddft tetramer theory tip5p tps transfert transition triazole trp trpzip tryptophan tryptophane two-photon two-states-model umbrella_sampling uv vanderwaals vesicule vibration violet water xray CiteULike organises scholarly (or academic) papers or literature and provides bibliographic (which means it makes bibliographies) for universities and higher education establishments. —  CiteULike: Everyone's library
• The calculations also support conclusions from recent experiments which propose charge transfer as a possible mechanism for photoinduced electron transfer in polypeptide cations. ab absorption adf amber amber99sb amide aminoacids amphiphiles antibiotic antimicrobial antimicrobialpeptide antimicrobialpeptides aromaticaminoacids becke benzene benzene-h20 benzene-water bilayer bilayers calculations carbenium carbocation casscf cation-pi cea charge-transfer chiral claire cluster coarsegrain coarsegrained coarse-grained coarse-grained-models collagen compounds conventions convergence coupled_oscillators cpmd cristal cristalviolet crystalstructure crystalviolet cv ddft defects dft dpc drf dynamics efd electricdipole elph enzyme esses excited excitedstate experiment experiments femtosecond field fields finite fluorescence force forcefields forcematching formaldehyde formamide fuelcell functional functionals gaussian geometruoptimization gp41 gromacs helge helix hiv hrs hyperpolarizability hyperpoparizability hyperralayscattering imaging imidazole indole initio interfaces ions lamellar lanthanides lasim lc-tddft light lipid local_fields lsdau magainin magainine malachitegreen marivi mc md melittin melitttin membrane membraneprotein metadynamics metal methylorange methylviolet mgcni3 micelle micelles microsolvation mixed-valence model molecules moment nlo nlopredict nmr non-covalent nonlinear octopus octupolar oniom onl onsager opls oplsaa optic optical optics organic parallel_tempering pcm pdb pem peptide peptides perdew phasediagram phases photodetachment planeity pna polarisability polyimide pore pores porphin porphyrin proc protein proteine protontransfert puroindoline qacr qchem qmmm qm-mm quild rayleigh remd resistance review saop scattering scrf sds sgh shg siesta simulation simulations small solute_tempering solvation solvationdynamics solvent spce spectrum states structure surfactants tddft tetramer theory tip5p tps transfert transition triazole trp trpzip tryptophan tryptophane two-photon two-states-model umbrella_sampling uv vanderwaals vesicule vibration violet water xray CiteULike organises scholarly (or academic) papers or literature and provides bibliographic (which means it makes bibliographies) for universities and higher education establishments. —  CiteULike: Everyone's library
• Drastic reduction in computational effort makes the present approach particularly attractive for computing and high order polarizabilities of large molecules. ab absorption adf amber amber99sb amide aminoacids amphiphiles antibiotic antimicrobial antimicrobialpeptide antimicrobialpeptides aromaticaminoacids becke benzene benzene-h20 benzene-water bilayer bilayers calculations carbenium carbocation casscf cation-pi cea charge-transfer chiral claire cluster coarsegrain coarsegrained coarse-grained coarse-grained-models collagen compounds conventions convergence coupled_oscillators cpmd cristal cristalviolet crystalstructure crystalviolet cv ddft defects dft dpc drf dynamics efd electricdipole elph enzyme esses excited excitedstate experiment experiments femtosecond field fields finite fluorescence force forcefields forcematching formaldehyde formamide fuelcell functional functionals gaussian geometruoptimization gp41 gromacs helge helix hiv hrs hyperpolarizability hyperpoparizability hyperralayscattering imaging imidazole indole initio interfaces ions lamellar lanthanides lasim lc-tddft light lipid local_fields lsdau magainin magainine malachitegreen marivi mc md melittin melitttin membrane membraneprotein metadynamics metal methylorange methylviolet mgcni3 micelle micelles microsolvation mixed-valence model molecules moment nlo nlopredict nmr non-covalent nonlinear octopus octupolar oniom onl onsager opls oplsaa optic optical optics organic parallel_tempering pcm pdb pem peptide peptides perdew phasediagram phases photodetachment planeity pna polarisability polyimide pore pores porphin porphyrin proc protein proteine protontransfert puroindoline qacr qchem qmmm qm-mm quild rayleigh remd resistance review saop scattering scrf sds sgh shg siesta simulation simulations small solute_tempering solvation solvationdynamics solvent spce spectrum states structure surfactants tddft tetramer theory tip5p tps transfert transition triazole trp trpzip tryptophan tryptophane two-photon two-states-model umbrella_sampling uv vanderwaals vesicule vibration violet water xray CiteULike organises scholarly (or academic) papers or literature and provides bibliographic (which means it makes bibliographies) for universities and higher education establishments. —  CiteULike: Everyone's library

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