Helgi Ingolfsson

Biosciences and Biotechnology Division
Email: helgi@llnl.gov
Phone: +19254244194

Education/Experience

Postdoc, Biophysics / Molecular dynamics, 2011-2016
University of Groningen, Groningen, the Netherlands

Postdoc, Biophysics / Electrophysiology, 2010-2011
Weill Cornell Medical College, New York, NY

Ph.D., Computational Biology and Medicine, 2010
Weill Cornell Medical College, New York, NY

M.S., Computer Science, 2005
Cornell University, Ithaca, NY

Software engineer, 2001-2003
deCODE Genetics, Reykjavik, Iceland

B.S., Computer Science, 2002
University of Iceland, Reykjavik, Iceland

Research

My research is primarily focused on the lipid organization of cellular membranes and their perturbation by small molecules. I am interested in membrane protein functional regulation by their lipid environment and how drugs/amphiphiles can change bilayer properties and, therefore, indirectly alter protein function. To address these questions I have used a combination of experimental and computational methods, utilizing atomistic, coarse-grained and multiscale molecular dynamics methods. Recently, I have predominantly focused on the coarse-grained Martini model: improving the model, contributing to membrane building tools, extending the Martini lipidome, modeling biologically realistic membrane compositions, and modeling biologically realistic membrane compositions and advancing multiscale methodologies.

Selected Publications

Marrink S.J., V. Corradi, P.C.T. Souza, H.I Ingólfsson, D.P. Tieleman and M.S.P. Sansom. 2019. Computational Modeling of Realistic Cell Membranes. Chemical Reviews, Just Accepted, doi 10.1021/acs.chemrev.8b00460.

Carpenter T.S., C.A. López, C. Neale, C. Montour, H.I. Ingólfsson, F. Di Natale, F.C. Lightstone and S. Gnanakaran. 2018. Capturing phase behavior of ternary lipid mixtures with a refined Martini coarse-grained force field. J. Chem. Theory Comput., 14:6050-6062, doi 10.1021/acs.jctc.8b00496.

Navarro-Retamal C., A. Bremer, H.I. Ingólfsson, J. Alzate-Morales, J. Caballero, A. Thalhammer, W. González and D. Hincha. 2018. Folding and lipid composition determine membrane interaction of the disordered protein COR15A. Biophys. J., 115:968-980, doi 10.1016/j.bpj.2018.08.014.

Zhang M., T. Peyear, I. Patmanidis, D.V. Greathouse, S.J. Marrink, O.S. Andersen and H.I. Ingólfsson. 2018. Fluorinated alcohols’ effects on lipid bilayer properties. Biophys. J., 115:679-689, doi 10.1016/j.bpj.2018.07.010.

Corradi V., E. Mendez-Villuendas, H.I. Ingólfsson, R.X. Gu, I. Siuda, M.N. Melo, A. Moussatova, L.J. DeGagné, B.I. Sejdiu, G. Singh, T.A. Wassenaar, K.D. Magnero, S.J. Marrink and D.P. Tieleman. 2018. Lipid–protein interactions are unique fingerprints for membrane proteins. ACS Cent. Sci., 4:709-717, doi 10.1021/acscentsci.8b00143.

Gilmore S.F., T.S. Carpenter, H.I. Ingólfsson, S.K.G. Peters, P.T. Henderson, C.D. Blanchette and N.O. Fischer. 2018. Lipid composition dictates serum stability of reconstituted high-density lipoproteins: implications for in vivo applications. Nanoscale, 10:7420-7430, doi 10.1039/C7NR09690A.

Ingólfsson H.I., T.S. Carpenter, H. Bhatia, P.T. Bremer, S.J. Marrink and F.C. Lightstone. 2017. Computational Lipidomics of the Neuronal Plasma Membrane. Biophys. J., 113:2271-2280, doi 10.1016/j.bpj.2017.10.017.

Melo M.N., C. Arnarez, H. Sikkema, N. Kumar, M. Walko, H.J.C. Berendsen, A. Kocer, S.J. Marrink and H.I. Ingólfsson. 2017. High-throughput simulations reveal membrane-mediated effects of alcohols on MscL gating. JACS, 139:2664-2671, doi 10.1021/jacs.6b11091.

Venable R.M., H.I. Ingólfsson, M.G. Lerner, B.S. Perrin Jr, B.A Camley, S.J. Marrink, F.L.H. Brown and R.W. Pastor. 2017. Lipid and Peptide Diffusion in Bilayers: The Saffman-Delbrück Model and Periodic Boundary Conditions. J. Phys. Chem. B, 121:3443-3457, doi 10.1021/acs.jpcb.6b09111.

Ingólfsson H.I., C. Arnarez, X. Periole and S.J. Marrink. 2016. Computational 'microscopy' of cellular membranes. JCS, 129:257–268, doi 10.1242/jcs.176040.

Wassenaar T.A.§, H.I. Ingólfsson§, R.A. Böckmann, D.P. Tieleman and S.J. Marrink. 2015. Computational lipidomics with insane: a versatile tool for generating custom membranes for molecular simulations. JCTC, 11:2144-2155, doi: 10.1021/acs.jctc.5b00209. §Co-first authors.

Ingólfsson H.I., M.N. Melo, F. van Eerden, C. Arnarez, C.A. Lopez, T.A. Wassenaar, X. Periole, A.H. de Vries, D.P. Tieleman and S.J. Marrink. 2014. Lipid organization of the plasma membrane. JACS, 136:14554-14559, doi: 10.1021/ja507832e.

Ingólfsson H.I., P. Thakur, K.F. Herold, E.A. Hobart, N.B. Ramsey, X. Periole, D.H. de Jong, M. Zwama, D. Yilmaz, K. Hall, T. Maretzky, H.C. Hemmings Jr., C. Blobel, S.J. Marrink, A. Koçer, J.T. Sack and O.S. Andersen. 2014. Phytochemicals perturb membranes and promiscuously alter protein function. ACS Chem. Biol., 9:1788-1798, doi: 10.1021/cb500086e.

Ingólfsson H.I., C.A. Lopez, J.J. Uusitalo, D.H. de Jong, S.M. Gopal, X. Periole and S.J. Marrink. 2014. The power of coarse-graining in biomolecular simulations. WIREs Comput. Mol. Sci., 4:225–248, doi: 10.1002/wcms.1169.

Ingólfsson H.I. and O.S. Andersen. 2010. Screening for small molecules’ bilayer-modifying potential using a gramicidin-based fluorescence assay. Assay Drug Dev. Technol., 8:427-436, doi: 10.1089/adt.2009.0250.

 

For a full publication list see my google Scholar profile.