Publications - Computational Structural Biology

(*corresponding authorship)

Perez C, Khafizov KF, Kraemer R, *Forrest LR, Ziegler C. Role of trimerization in the osmoregulated betaine transporter BetP.  EMBO Reports 12:804-810 (2011)

Radestock S, *Forrest LR. The alternating-access mechanism of MFS transporters arises from inverted-topology repeats.  J Mol Biol 407:698-715 (2011)

Staritzbichler R, Anselmi C, *Forrest LR, Faraldo-Gómez JD, GRIFFIN: A versatile methodology for optimization of protein-lipid interfaces for membrane protein simulations.  J Chem Theor Comput 7:1167-1176 (2011)

Tsai C-J, Khafizov KF, Gaertner R, Hakulinen J, *Forrest LR, Kraemer R, Kuehlbrandt W, Ziegler C.  Structural asymmetry in the betaine transporter BetP trimer indicates three different conformational states.  J Mol Biol 407:368-381 (2011)

Tavoulari S, Rizwan AN, *Forrest LR, Rudnick G.  Reconstructing a chloride binding site in a bacterial neurotransmitter transporter homologue.  J Biol Chem 286:2834-2842 (2011)

Faraldo-Gomez JD, Forrest LR. Modeling and simulation of ion- and ATP-driven membrane proteins. Curr Opin Struct Biol 21:1-7 (2011)

Forrest LR, Krämer R, Ziegler C.  The structural basis of secondary active transport mechanisms. Biochim Biophys Acta 1807:167-188 (2011)

Khafizov K, Staritzbichler R, Stamm M, *Forrest LR.  A study of the evolution of inverted-topology repeats from LeuT-fold transporters using AlignMe. Biochemistry 49:10702-10713 (2010)

Crisman TJ, Qu S, Kanner BI, *Forrest LR.  Inward-facing conformation of glutamate transporters as revealed by their inverted-topology structural repeats.  Proc Natl Acad Sci 106:20752-20757 (2009)

Tavoulari S, *Forrest LR, Rudnick G.  Fluoxetine (prozac) binding to serotonin transporter is modulated by chloride and conformational changes.  J Neurosci 29:9635-9643 (2009)

Forrest LR, Rudnick G.  The rocking bundle: A mechanism for ion-coupled solute flux by symmetrical transporters.  Physiology 24:377-386 (2009)

Forrest LR, Zhang YW, Jacobs MT, Gesmonde J, Xie L, Honig B, Rudnick G.  A mechanism for alternating access in neurotransmitter transporters.  Proc Natl Acad Sci 105:10338-10343 (2008)

Trötschel C, Follmann M, Nettekoven JA, Mohrbach T, Forrest LR, Burkovski A, Marin K, Krämer R. Methionine uptake in Corynebacterium glutamicum by MetQNI and by MetPS, a novel methionine and alanine importer of the NSS neurotransmitter transporter family.  Biochemistry 47:12698-12709 (2008)

Hildebrand PW, Guenther S, Goede A, Forrest LR, Froemmel C, Preissner R.  Hydrogenbonding and packing features of membrane proteins: functional implications. Biophys J 94:1945-1953 (2008)

Forrest LR, Tavoulari S, Zhang Y-W, Rudnick G, Honig B.  Identification of a chloride ion binding site in Na+/Cl--dependent transporters.  Proc Natl Acad Sci 104:12761-12766 (2007)

Soto CS, Fasnacht M, Zhu J, Forrest LR, Honig B.  Loop modeling: sampling, filtering, and scoring. Proteins 70:834-843 (2007)

Forrest LR, Tang CL, Honig B.  On the accuracy of homology modeling and sequence alignment methods applied to membrane proteins.  Biophysical Journal 91:508-517 (2006)

Punta M, Forrest LR, Bigelow H, Kernytsky A, Liu J, Rost B.  Membrane protein prediction methods. Methods 41:460-474 (2006)

Forrest LR, Honig B.  An assessment of the accuracy of methods for predicting hydrogen positions in protein structures.  Proteins 61:296-309 (2005)

Gimpelev M, Forrest LR, Murray D, Honig B.  Helix packing patterns in membrane and soluble proteins. Biophysical Journal 87:4075-4086 (2004)

Faraldo-Gómez JD, Forrest LR, Baaden M, Bond PJ, Domene C, Patargias G, Cuthbertson J, Sansom MSP.  Conformational sampling and dynamics of membrane proteins from 10-nanosecond computer simulations.  Proteins 57:783-791 (2004)

Crozier PS, Stevens MJ, Forrest LR, Woolf TB.  Molecular dynamics simulation of dark-adapted rhodopsin in an explicit membrane bilayer: Coupling between local retinal and larger scale conformational change.  J Mol Biol 333:493-514 (2003)

Forrest LR, Woolf TB.  Discrimination of native loop conformations in membrane proteins: Decoy library design and evaluation of effective energy scoring functions.  Proteins 52:492-509 (2003)

Forrest LR, Kukol A, Arkin IT, Tieleman DP, Sansom MSP.  Exploring models of the influenza A M2 channel: MD simulations in a phospholipid bilayer.  Biophysical Journal 78:79-92 (2000)

Schnick C, Forrest LR, Groth G, Sansom MSP.  Molecular contacts in the transmembrane c-subunit oligomer of F-ATPases identified by tryptophan substitution mutagenesis.  Biochimica & Biophysica Acta 1459:49-60 (2000)

Law RJ, Forrest LR, Ranatunga KM, La Rocca P, Tieleman DP, Sansom MSP.  Structure and dynamics of the pore-lining helix of the nicotinic receptor: MD simulations in water, lipid bilayers and transbilayer bundles.  Proteins. 39:47-55 (2000)

Capener CE, Shrivastava IH, Ranatunga KM, Forrest LR, Smith GR, Sansom MSP.  Homology modelling and molecular dynamics simulation studies of an inward rectifier potassium channel. Biophysical Journal 78:2929-2942 (2000)

Shrivastava IH, Capener CE, Forrest LR, Sansom MSP.  Structure and dynamics of K channel pore-lining helices: A comparative simulation study.  Biophysical Journal 78:55-69 (2000)

Cordes F, Kukol A, Forrest LR, Arkin IT, Sansom MSP, Fischer WB.  The structure of the HIV-1 Vpu ion channel: Modelling and simulation studies.  Biochimica et Biophysica Acta 1512:291-298 (2000)

Forrest LR, Sansom MSP.  Membrane simulations: Bigger and better? Current Opinions in Structural. Biology 10:174-181 (2000)

Fischer WB, Pitkeathly M, Wallace BA, Forrest LR, Smith GR, Sansom MSP. Transmembrane peptide NB of influenza B: a simulation, structure, and conductance study.  Biochemistry 39:12708-16 (2000)

Fischer WB, Forrest LR, Smith GR, Sansom MSP.  Transmembrane domains of viral ion channel proteins: A molecular dynamics simulation study.  Biopolymers 53:529-538 (1999)

Randa HS, Forrest LR, Voth GA, Sansom MSP.  Molecular dynamics of synthetic leucine-serine ion channels in a phospholipid membrane.  Biophysical Journal 77:2400-2410 (1999)

Forrest LR, Tieleman DP, Sansom MSP.  Defining the transmembrane helix of M2 protein from influenza A by molecular dynamics simulations in a lipid bilayer.  Biophysical Journal 76:1886-1896 (1999)

Tieleman DP, Forrest LR, Berendsen HJC, Sansom MSP.  Lipid properties and the orientation of aromatic residues in OmpF, influenza M2 and alamethicin systems: Molecular dynamics simulations. Biochemistry 37:17544-17561 (1998)

Forrest LR, DeGrado WF, Dieckmann GR, Sansom MSP.  Two models of the influenza A M2 channel domain: Verification by comparison.  Folding & Design 3:443-448 (1998)

Sansom MSP, Forrest LR, Bull R.  Viral ion channels: Molecular modelling and simulation.  Bioessays 20:992-1000 (1998)

Contact:

Max Planck Institute of Biophysics

Dr. Lucy Forrest
Max Planck Research Group,
Computational Structural Biology

Phone: +49 (0) 69 6303 1600
Fax: +49 (0) 69 6303 1502

E-mail:lucy.forrest(at)biophys.mpg.de

Max Planck Research Group: