TCB Publications - Search
178. CryoEM structure refinement by integrating NMR chemical shifts with molecular dynamics simulations. Juan R. Perilla, Gongpu Zhao, Manman Lu, Jiying Ning, Guangjin Hou, In-Ja L. Byeon, Angela M. Gronenborn, Tatyana Polenova, and Peijun Zhang. Journal of Physical Chemistry B, 121:3853-3863, 2017. (PMC: PMC5459578)
177. Parametric studies of metabolic cooperativity in escherichia coli colonies: Strain and geometric confinement effects. Joseph R. Peterson, John A. Cole, and Zaida Luthey-Schulten. PLoS One, 12:e0182570, 2017. (PMC: PMC5562313)
176. Careful accounting of extrinsic noise in protein expression reveals correlations among its sources. John A. Cole and Zaida Luthey-Schulten. Physical Review E, 95:062418, 2017. (PMC: PMC5669626)
175. Porphyrin-assisted docking of a thermophage portal protein into lipid bilayers: Nanopore engineering and characterization. Benjamin Cressiot, Sandra J. Greive, Wei Si, Tomas C. Pascoa, Mehrnaz Mojtabavi, Maria Chechik, Huw T. Jenkins, Xueguang Lu, Ke Zhang, Aleksei Aksimentiev, Alfred A. Antson, and Meni Wanunu. ACS Nano, 2017.
174. Quantification of membrane protein-detergent complex interactions. Aaron J. Wolfe, Wei Si, Zhengqi Zhang, Adam R. Blanden, Yi-Ching Hsueh, Jack F. Gugel, Bach Pham, Min Chen, Stewart N. Loh, Sharon Rozovsky, Aleksei Aksimentiev, and Liviu Movileanu. Journal of Physical Chemistry B, 121:10228-10241, 2017. (PMC: PMC5680101)
173. Dimeric structure of the uracil: proton symporter UraA provides mechanistic insights into the SLC4/23/26 transporters. Xinzhe Yu, Guanghui Yang, Chuangye Yan, Javier L Baylon, Jing Jiang, He Fan, Guifeng Lu, Kazuya Hasegawa, Hideo Okumura, Tingliang Wang, Emad Tajkhorshid, Shuo Li, and Nieng Yan. Cell Research, 27:1020-1033, 2017. (PMC: PMC5539350)
172. Determination of cell doubling times from the return-on-investment time of photosynthetic vesicles based on atomic detail structural models. Andrew Hitchcock, C. Neil Hunter, and Melih Sener. Journal of Physical Chemistry B, 121:3787-3797, 2017.
171. Q-band electron-nuclear double resonance reveals out-of-plane hydrogen bonds stabilize an anionic ubisemiquinone in cytochrome bo3 from Escherichia coli. Chang Sun, Alexander T. Taguchi, Josh V. Vermaas, Nathan J. Beal, Patrick J. O'Malley, Emad Tajkhorshid, Robert B. Gennis, and Sergei A. Dikanov. Biochemistry, 55:5714-5725, 2016. (PMC: PMC5558440)
170. Atomic-level description of protein-lipid interactions using an accelerated membrane model. Javier L. Baylon, Josh V. Vermaas, Melanie P. Muller, Mark J. Arcario, Taras V. Pogorelov, and Emad Tajkhorshid. Biochimica et Biophysica Acta - Biomembranes, 1858:1573-1583, 2016. (PMC: PMC4877275)
169. Ribosome biogenesis in replicating cells: integration of experiment and theory. Tyler M. Earnest, John A. Cole, Joseph R. Peterson, Michael J. Hallock, Thomas E. Kuhlman, and Zaida Luthey-Schulten. Biopolymers, 105:735-751, 2016. (PMC: PMC4958520)
168. Conformational dynamics of the human islet amyloid polypeptide in a membrane environment: Toward the aggregation prone form. Katrine Kirkeby Skeby, Ole Juul Andersen, Taras V. Pogorelov, Emad Tajkhorshid, and Birgit Schiott. Biochemistry, 55:2031-2042, 2016.
167. TopoGromacs: Automated topology conversion from CHARMM to GROMACS within VMD. Josh V. Vermaas, David J. Hardy, John E. Stone, Emad Tajkhorshid, and Axel Kohlmeyer. Journal of Chemical Information and Modeling, 56:1112-1116, 2016.
166. CryoEM-based hybrid modeling approaches for structure determination. C Keith Cassidy, Benjamin A Himes, Zaida Luthey-Schulten, and Peijun Zhang. Current Opinion in Microbiology, 43:14-23, 2017.
165. Mitochondrial VDAC1: A key gatekeeper as potential therapeutic target. Amadou K.S. Camara, Yi Fan Zhou, Po Chao Wen, Emad Tajkhorshid, and Wai Meng Kwok. Frontiers in Physiology, 8:640, 2017. (PMC: PMC5491678)
164. Activation and desensitization mechanism of AMPA receptor-tarp complex by cryo-EM. Shanshuang Chen, Yan Zhao, Yuhang Wang, Mrinal Shekhar, Emad Tajkhorshid, and Eric Gouaux. Cell, 170:1234-1246, 2017. (PMC: PMC5621841)
163. Lipids and ions traverse the membrane by the same physical pathway in the nhTMEM16 scramblase. Tao Jiang, Kuai Yu, H. Criss Hartzell, and Emad Tajkhorshid. eLife, 10.7554/eLife.28671, 2017. (PMC: PMC5628016)
162. Chasing the open-state structure of pentameric ligand-gated ion channels. Giovanni Gonzalez-Gutierrez, Yuhang Wang, Gisela Cymes, Emad Tajkhorshid, and Claudio Grosman. Journal of General Physiology, 149:1119-1138, 2017.
161. Combining in Vitro and in Silico single molecule force spectroscopy to characterize and tune cellulosomal scaffoldin mechanics. Tobias Verdorfer, Rafael C. Bernardi, Aylin Meinhold, Wolfgang Ott, Zaida Luthey-Schulten, Michael A. Nash, and Hermann E. Gaub. Journal of the American Chemical Society, 139:17841-17852, 2017.
160. Coupling X-ray reflectivity and in silico binding to yield dynamics of membrane recognition by Tim1. Gregory T. Tietjen, Javier L. Baylon, Daniel Kerr, Zhiliang Gong, J. Michael Henderson, Charles T. R. Heffern, Mati Meron, Binhua Lin, Mark L. Schlossman, Erin J. Adams, Emad Tajkhorshid, and Ka Yee C. Lee. Biophysical Journal, 113:1505-1519, 2017. (PMC: PMC5627149)
159. X-ray structures define human P2X3 receptor gating cycle and antagonist action. Steven E. Mansoor, Wei Lü, Wout Oosterheert, Mrinal Shekhar, Emad Tajkhorshid, and Eric Gouaux. Nature, 538:66-71, 2016. (PMC: PMC5161641)
158. Lipid specificity of the membrane binding domain of coagulation factor X. Melanie P. Muller, Yan Wang, James H. Morrissey, and Emad Tajkhorshid. Journal of Thrombosis and Haemostasis, 15:2005-2016, 2017. (PMC: PMC5630516)
157. Critical role of water molecules in proton translocation by the membrane-bound transhydrogenase. Pius S. Padayatti, Josephine H. Leung, Paween Mahinthichaichan, Emad Tajkhorshid, Andrii Ishchenko, Vadim Cherezov, S. Michael Soltis, J. Baz Jackson, C. David Stout, Robert B. Gennis, and Qinghai Zhang. Structure, 25:1111-1119, 2017. (PMC: PMC5524145)
156. Computational characterization of molecular mechanisms of membrane transporter function. Noah Trebesch, Josh V. Vermaas, and Emad Tajkhorshid. In Carmen Domene, editor, Computational Biophysics of Membrane Proteins, chapter 7, pp. 197-236. Royal Society of Chemistry, Cambridge, UK, 2017.
155. Challenges of integrating stochastic dynamics and cryo-electron tomograms in whole-cell simulations. Tyler M. Earnest, Reika Watanabe, John E. Stone, Julia Mahamid, Wolfgang Baumeister, Elizabeth Villa, and Zaida Luthey-Schulten. Journal of Physical Chemistry B, 121:3871-3881, 2017.
154. Extension of the highly mobile membrane mimetic to transmembrane systems through customized in silico solvents. Josh V. Vermaas, Taras V. Pogorelov, and Emad Tajkhorshid. Journal of Physical Chemistry B, 121:3764-3776, 2017.
153. Modulation of molecular flux using a graphene nanopore capacitor. Manish Shankla and Aleksei Aksimentiev. Journal of Physical Chemistry B, 121:3724-3733, 2016.
152. Tribute to Klaus Schulten. Emad Tajkhorshid and Christophe Chipot. Journal of Physical Chemistry B, 121:3203-3205, 2017.
151. A membrane-embedded pathway delivers general anesthetics to two interacting binding sites in the Gloeobacter violaceus ion channel. Mark J Arcario, Christopher G Mayne, and Emad Tajkhorshid. Journal of Biological Chemistry, 9:9480-9492, 2017. (PMC: PMC5465477)
150. Energy transduction and alternating access of the mammalian ABC transporter P-glycoprotein. Brandy Verhalen, Reza Dastvan, Sundarapandian Thangapandian, Yelena Peskova, Hanane A. Koteiche, Robert K. Nakamoto, Emad Tajkhorshid, and Hassane S. Mchaourab. Nature, 543:738-741, 2017. (PMC: PMC5558441)
149. Mass spectrometry-based cross-linking study shows that the Psb28 protein binds to cytochrome b559 in Photosystem II. Daniel A. Weisz, Haijun Liu, Hao Zhang, Sundarapandian Thangapandian, Emad Tajkhorshid, Michael L. Gross, and Himadri B. Pakrasi. Proceedings of the National Academy of Sciences, USA, 114:2224-2229, 2017. (PMC:  PMC5338524)
148. Structural basis of co-translational quality control by ArfA and RF2 bound to ribosome. Fuxing Zeng, Yanbo Chen, Jonathan Remis, Mrinal Shekhar, James C. Phillips, Emad Tajkhorshid, and Hong Jin. Nature, 541:554-557, 2017. (PMC: PMC5679781)
147. Differential membrane binding mechanics of synaptotagmin isoforms observed at atomic detail. Josh V. Vermaas and Emad Tajkhorshid. Biochemistry, 56:281-293, 2017. (PMC: PMC5557660)
146. Methodology for the simulation of molecular motors at different scales. Abhishek Singharoy and Christophe Chipot. Journal of Physical Chemistry B, 121:3502-3514, 2017. (PMC: PMC5518690)
145. Genome-wide gene expression and RNA half-life measurements allow predictions of regulation and metabolic behavior in Methanosarcina acetivorans. Joseph R Peterson, ShengShee Thor, Lars Kohler, Petra RA Kohler, William W Metcalf, and Zaida Luthey-Schulten. BMC Genomics, 17:924, 2016. (PMC: PMC5112694)
144. Asymmetric binding and metabolism of polyunsaturated fatty acids (PUFAs) by CYP2J2 epoxygenase. William R. Arnold, Javier L. Baylon, Emad Tajkhorshid, and Aditi Das. Biochemistry, 55:6969-6980, 2016. (PMC: PMC5558443)
143. Large-conductance transmembrane porin made from DNA origami. Kerstin Göpfrich, Chen-Yu Li, Maria Ricci, Satya Prathyusha Bhamidimarri, Jejoong Yoo, Bertalan Gyenes, Alexander Ohmann, Mathias Winterhalter, Aleksei Aksimentiev, and Ulrich F. Keyser. ACS Nano, 10:8207-8214, 2016.
142. Ion channels made from a single membrane-spanning DNA duplex. Kerstin Göpfrich, Chen-Yu Li, Iwona Mames, Satya Prathyusha Bhamidimarri, Maria Ricci, Jejoong Yoo, Adam Mames, Alexander Ohmann, Mathias Winterhalter, Eugen Stulz, Aleksei Aksimentiev, and Ulrich F. Keyser. Nano Letters, 16:4665-4669, 2016. (PMC: PMC4948918)
141. Mechanical properties of a complete microtubule revealed through molecular dynamics simulation. David B. Wells and Aleksei Aksimentiev. Biophysical Journal, 99:629-637, 2010. (PMC: PMC2905083)
140. Microscopic perspective on the adsorption isotherm of a heterogeneous surface. Rogan Carr, Jeffrey Comer, Mark D. Ginsberg, and Aleksei Aksimentiev. Journal of Physical Chemistry Letters, 2:1804-1807, 2011. (PMC: PMC3353733)
139. Noise contributions in an inducible genetic switch: a whole-cell simulation study. Elijah Roberts, Andrew Magis, Julio O Ortiz, Wolfgang Baumeister, and Zaida Luthey-Schulten. PLoS Computational Biology, 7:e1002010, 2011. (PMC: PMC3053318)
138. Dna looping increases the range of bistability in a stochastic model of the lac genetic switch. Tyler M Earnest, Elijah Roberts, Michael Assaf, Karin Dahmen, and Zaida Luthey-Schulten. Physical Biology, 10:026002, 2013.
137. Heterogeneity in protein expression induces metabolic variability in a modeled Escherichia coli population. Piyush Labhsetwar, John Andrew Cole, Elijah Roberts, Nathan D Price, and Zaida A Luthey-Schulten. Proceedings of the National Academy of Sciences, USA, 110:14006-14011, 2013. (PMC: PMC3752265)
136. Towards a whole-cell model of ribosome biogenesis: Kinetic modeling of SSU assembly. Tyler M Earnest, Jonathan Lai, Ke Chen, Michael J Hallock, James R Williamson, and Zaida Luthey-Schulten. Biophysical Journal, 109:1117-1135, 2015. (PMC: PMC4576174)
135. Spatially-resolved metabolic cooperativity within dense bacterial colonies. John A Cole, Lars Kohler, Jamila Hedhli, and Zaida Luthey-Schulten. BMC Systems Biology, 9:15, 2015. (PMC: PMC4376365)
134. Computational characterization of structural dynamics underlying function in active membrane transporters. Jing Li, Po-Chao Wen, Mahmoud Moradi, and Emad Tajkhorshid. Current Opinion in Structural Biology, 31:96-105, 2015. (PMC: PMC4476910)
133. Improving reaction kernel performance in lattice microbes: particle-wise propensities and run-time generated code. Michael J. Hallock and Zaida Luthey-Schulten. pp. 428-434. IEEE, 2016.
132. End-to-end attraction of duplex DNA. Christopher Maffeo, Binquan Luan, and Aleksei Aksimentiev. Nucleic Acids Research, 40:3812-3821, 2012. (PMC: PMC3351176)
131. Improved parametrization of Li+, Na+, K+, and Mg2+. J. Yoo and A. Aksimentiev. Journal of Physical Chemistry Letters, 3:45-50, 2012.
130. A coarse-grained model of unstructured single-stranded DNA derived from atomistic simulation and single-molecule experiment. Christopher Maffeo, Thuy T. M. Ngo, Taekjip Ha, and Aleksei Aksimentiev. Journal of Chemical Theory and Computation, 10:2891-2896, 2014. (PMC: PMC4132850)
129. DNA-DNA interactions in tight supercoils are described by a small effective charge density. Christopher Maffeo, Robert Schöpflin, Hergen Brutzer, René Stehr, Aleksei Aksimentiev, Gero Wedemann, and Ralf Seidel. Physical Review Letters, 105:158101, 2010. (PMC: PMC3170404)
128. Direct evidence for sequence-dependent attraction between double-stranded DNA controlled by methylation. Jejoong Yoo, Hajin Kim, Aleksei Aksimentiev, and Taekjip Ha. Nature Communications, 7:11045, 2016. (PMC: PMC4804163)
127. The structure and intermolecular forces of DNA condensates. Jejoong Yoo and Aleksei Aksimentiev. Nucleic Acids Research, 44:2036-2046, 2016. (PMC: PMC4797306)
126. Improved parameterization of amine-carboxylate and amine-phosphate interactions for molecular dynamics simulations using the CHARMM and AMBER force fields. Jejoong Yoo and Aleksei Aksimentiev. Journal of Chemical Theory and Computation, 12:430-443, 2016.
125. Molecular architecture of the retroviral capsid. Juan R Perilla and Angela M Gronenborn. Trends in Biochemical Sciences, 2016. (PMC: PMC4879823)
124. Towards a computational model of a methane producing archaeum. Joseph R Peterson, Piyush Labhsetwar, Jeremy R Ellermeier, Petra R A Kohler, Ankur Jain, Taekjip Ha, William W Metcalf, and Zaida Luthey-Schulten. Archaea, 2014, 2014. (18 pages). (PMC: PMC3960522)
123. Effects of dna replication on mrna noise. Joseph R. Peterson, John A. Cole, Jingyi Fei, Taekjip Ha, and Zaida A. Luthey-Schulten. Proceedings of the National Academy of Sciences, USA, 112:15886-15891, 2015. (PMC: PMC4702981)
122. In situ structure and dynamics of DNA origami determined through molecular dynamics simulations. Jejoong Yoo and Aleksei Aksimentiev. Proceedings of the National Academy of Sciences, USA, 110:20099-20104, 2013. (PMC: PMC3864285)
121. Ionic conductivity, structural deformation, and programmable anisotropy of DNA origami in electric field. Chen-Yu Li, Elisa A. Hemmig, Jinglin Kong, Jejoong Yoo, Silvia Hernández-Ainsa, Ulrich F. Keyser, and Aleksei Aksimentiev. ACS Nano, 9:1420-1433, 2015. PMID: 25623807. (PMC: PMC4469488)
120. Molecular dynamics of membrane-spanning DNA channels: Conductance mechanism, electro-osmotic transport and mechanical gating. Jejoong Yoo and Aleksei Aksimentiev. Journal of Physical Chemistry Letters, 6:4680-4687, 2015. (NIHMS: PMID26551518)
119. Computational recipe for efficient description of large-scale conformational changes in biomolecular systems. Mahmoud Moradi and Emad Tajkhorshid. Journal of Chemical Theory and Computation, 10:2866-2880, 2014. (PMC: PMC4089915)
118. Atomic-level characterization of transport cycle thermodynamics in the glycerol-3-phosphate:phosphate transporter. Mahmoud Moradi, Giray Enkavi, and Emad Tajkhorshid. Nature Communications, 6:8393, 2015. (PMC: PMC4598623)
117. Incorporation of charged residues in the CYP2J2 FG loop disrupts CYP2J2-lipid bilayer interactions. Daniel R McDougle, Javier L Baylon, Daryl D Meling, Amogh Kambalyal, Yelena V Grinkova, Jared Hammernik, Emad Tajkhorshid, and Aditi Das. Biochimica et Biophysica Acta - Biomembranes, 1848:2460-2470, 2015. (PMC: PMC4559526)
116. Mechanism of drug-drug interactions mediated by human cytochrome P450 CYP3A4 monomer. Ilia G. Denisov, Yelena V. Grinkova, Javier L. Baylon, Emad Tajkhorshid, and Stephen G. Sligar. Biochemistry, 54:2227-2239, 2015. (PMC: PMC4757451)
115. The cellular membrane as a mediator for small molecule interaction with membrane proteins. Christopher G. Mayne, Mark J. Arcario, Paween Mahinthichaichan, Javier L. Baylon, Josh V. Vermaas, Latifeh Navidpour, Po-Chao Wen, Sundarapandian Thangapandian, and Emad Tajkhorshid. Biochimica et Biophysica Acta - Biomembranes, 1858:2290-2304, 2016. (PMC: PMC4983535)
114. Enhancing Mn(II)-binding and manganese peroxidase activity in a designed cytochrome c peroxidase through fine-tuning secondary-sphere interactions. Parisa Hosseinzadeh, Evan N. Mirts, Thomas D. Pfister, Yi-Gui Gao, Christopher Mayne, Howard Robinson, Emad Tajkhorshid, and Yi Lu. Biochemistry, 55:1494-1502, 2016.
113. Stapled peptides with g-methylated hydrocarbon chains for the estrogen receptor/coactivator interaction. Thomas E. Speltz, Sean W. Fanning, Christopher G. Mayne, Colin Fowler, Emad Tajkhorshid, Geoffrey L. Greene, and Terry W. Moore. Angewandte Chemie - International Edition in English, 55:4252-4255, 2016.
112. Molecular basis for differential anion binding and proton coupling in the Cl-/H+ exchanger ClC-ec1. Tao Jiang, Wei Han, Merritt Maduke, and Emad Tajkhorshid. Journal of the American Chemical Society, 138:3066-3075, 2016.
111. All the O2 consumed by Thermus thermophilus cytochrome ba3 is delivered to the active site through a long, open hydrophobic tunnel with entrances within the lipid bilayer. Paween Mahinthichaichan, Robert Gennis, and Emad Tajkhorshid. Biochemistry, 55:1265-1278, 2016.
110. Revealing an outward-facing open conformational state in a CLC Cl/H exchange transporter. Chandra M Khantwal, Sherwin J Abraham, Wei Han, Tao Jiang, Tanmay S Chavan, Ricky C Cheng, Shelley M Elvington, Corey W Liu, Irimpan I Mathews, Richard A Stein, Hassane S Mchaourab, Emad Tajkhorshid, and Merritt Maduke. eLife, pp. e11189, 2016. (PMC: PMC4769167)
109. Estrogen receptor alpha somatic mutations Y537S and D538G confer breast cancer endocrine resistance by stabilizing the activating function-2 binding conformation. Sean W Fanning, Christopher G Mayne, Venkatasubramanjan Dharmarajan, Kathryn E Carlson, Teresa A Martin, Scott J Novick, Weiyi Toy, Bradley Green, Srinivas Panchamukhi, Benita S Katzenellenbogen, Emad Tajkhorshid, Patrick R Griffin, Yang Shen, Sarat Chandarlapaty, John A Katzenellenbogen, and Geoffrey L Greene. eLife, pp. e12792, 2016. (PMC: PMC4821807)
107. Redox potential tuning through differential quinone binding in the photosynthetic reaction center of Rhodobacter sphaeroides. Josh V. Vermaas, Alexander T. Taguchi, Sergel A. Dikanov, Colin A. Wraight, and Emad Tajkhorshid. Biochemistry, 54:2104-2116, 2015. (NIHMS: 25734689)
106. Conformational dynamics of the nucleotide binding domains and the power stroke of a heterodimeric ABC transporter. Smriti Mishra, Brandy Verhalen, Richard A Stein, Po-Chao Wen, Emad Tajkhorshid, and Hassane S Mchaourab. eLife, 3:e02740, 2014. (19 pages). (PMC: PMC4046567)
105. Changing the peptide specificity of a human T-cell receptor by directed evolution. Sheena N. Smith, Yuhang Wang, Javier L. Baylon, Nishant K. Singh, Brian M. Baker, Emad Tajkhorshid, and David M. Kranz. Nature Communications, 5:5223, 2014. (13 pages). (PMC: PMC4225554)
104. Membrane-induced structural rearrangement and identification of a novel membrane anchor in Talin F2F3. Mark J. Arcario and Emad Tajkhorshid. Biophysical Journal, 107:2059-2069, November 2014. (PMC: PMC4223205)
103. Conformational heterogeneity of α-synuclein in membrane. Josh V. Vermaas and Emad Tajkhorshid. Biochimica et Biophysica Acta - Biomembranes, 1838:3107-3117, 2014. (PMC: PMC4194229)
102. Conformational dynamics at the inner gate of KcsA during activation. Raymond E Hulse, Joseph R Sachleben, Po-Chao Wen, Mahmoud Moradi, Emad Tajkhorshid, and Eduardo Perozo. Biochemistry, 53:2557-2559, 2014. (PMC: PMC4010282)
101. Mechanistic picture for conformational transition of a membrane transporter at atomic resolution. Mahmoud Moradi and Emad Tajkhorshid. Proceedings of the National Academy of Sciences, USA, 110:18916-18921, 2013. (PMC: PMC3839739)
100. Characterizing a histidine switch controlling pH-dependent conformational changes of the influenza virus hemagglutinin. Mohamad R. Kalani, Abdulvahab Moradi, Mahmoud Moradi, and Emad Tajkhorshid. Biophysical Journal, 105:993-1003, 2013. (PMC: PMC3752100)
99. On the origin of large flexibility of P-glycoprotein in the inward-facing state. Po-Chao Wen, Brandy Verhalen, Stephan Wilkens, Hassane S. Mchaourab, and Emad Tajkhorshid. Journal of Biological Chemistry, 288:19211-19220, 2013. (PMC: PMC3696692)
98. Movement of NH3 through the human urea transporter B: a new gas channel. R. Ryan Geyer, Raif Musa-Aziz, Giray Enkavi, Paween Mahinthichaichan, Emad Tajkhorshid, and Walter F. Boron. American Journal of Physiology - Renal Physiology, 304:F1447-F1457, 2013. (PMC: PMC3680674)
97. Subangstrom resolution X-ray structure details aquaporin-water interactions. Urszula Kosinska Eriksson, Gerhard Fischer, Rosmarie Friemann, Giray Enkavi, Emad Tajkhorshid, and Richard Neutze. Science, 340:1346-1349, 2013. (PMC: PMC4066176)
96. Characterizing the membrane-bound state of cytochrome P450 3A4: Structure, depth of insertion, and orientation. Javier L. Baylon, Ivan L. Lenov, Stephen G. Sligar, and Emad Tajkhorshid. Journal of the American Chemical Society, 135:8542-8551, 2013. (PMC: PMC3682445)
95. Driven metadynamics: Reconstructing equilibrium free energies from driven adaptive-bias simulations. Mahmoud Moradi and Emad Tajkhorshid. Journal of Physical Chemistry Letters, 4:1882-1887, 2013. (PMC: PMC3688312)
94. Transient formation of water-conducting states in membrane transporters. Jing Li, Saher A. Shaikh, Giray Enkavi, Po-Chao Wen, Zhijian Huang, and Emad Tajkhorshid. Proceedings of the National Academy of Sciences, USA, 110:7696-7701, 2013. (PMC: PMC3651479)
93. Visualizing functional motions of membrane transporters with molecular dynamics simulations. Saher A. Shaikh, Jing Li, Giray Enkavi, Po-Chao Wen, Zhijian Huang, and Emad Tajkhorshid. Biochemistry, 52:569-587, 2013. (PMC: PMC3560430)
92. Simulation studies of the mechanism of membrane transporters. Giray Enkavi, Jing Li, Paween Mahinthichaichan, Po-Chao Wen, Zhijian Huang, Saher A. Shaikh, and Emad Tajkhorshid. In Luca Monticelli and Emppu Salonen, editors, Biomolecular Simulations, volume 924 of Methods in Molecular Biology, pp. 361-405. Humana Press, 2013.
91. Structure and permeation mechanism of a mammalian urea transporter. Elena J Levin, Yu Cao, Giray Enkavi, Matthias Quick, Yaping Pan, Emad Tajkhorshid, and Ming Zhou. Proceedings of the National Academy of Sciences, USA, 109:11194-11199, 2012. (PMC: PMC3396522)
90. Tissue factor/factor VIIa complex: Role of the membrane surface. James H. Morrissey, Emad Tajkhorshid, Stephen G. Sligar, and Chad M. Rienstra. Thrombosis Research, 129:S8-S10, 2012. (PMC: PMC3335922)
89. Structural basis for iron piracy by pathogenic neisseria. Nicholas Noinaj, Nicole C. Easley, Muse Oke, Naoko Mizuno, James Gumbart, Evzen Boura, Ashley N. Steere, Olga Zak, Philip Aisen, Emad Tajkhorshid, Robert W. Evans, Andrew R. Gorringe, Anne B. Mason, Alasdair C. Steven, and Susan K. Buchanan. Nature, 483:53-58, 2012. (PMC: PMC3292680)
88. Molecular basis for the activation of a catalytic asparagine residue in a self-cleaving bacterial autotransporter. Travis J. Barnard, James Gumbart, Janine H. Peterson, Nicholas Noinaj, Nicole C. Easley, Nathalie Dautin, Adam J. Kuszak, Emad Tajkhorshid, Harris D. Bernstein, and Susan K. Buchanan. Journal of Molecular Biology, 415:128-142, 2012. (PMC: PMC3230255)
87. Mapping to irregular torus topologies and other techniques for petascale biomolecular simulation. James C. Phillips, Yanhua Sun, Nikhil Jain, Eric J. Bohm, and Laximant V. Kalé. In Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis, SC '14, pp. 81-91. IEEE Press, 2014. (PMC: PMC4292797)
86. Water access points and hydration pathways in CLC H+/Cl- transporters. Wei Han, Ricky C. Cheng, Merritt C. Maduke, and Emad Tajkhorshid. Proceedings of the National Academy of Sciences, USA, 111:1819-1824, 2014. (PMC: PMC3918786)
85. Adaptive multilevel splitting in molecular dynamics simulations. David Aristoff, Tony Lelièvre, Christopher G. Mayne, and Ivan Teo. ESAIM: Proceedings and Surveys, 48:215-225, 2015. (PMC: PMC4440697)
84. Unlocking the full potential of the Cray XK7 accelerator. Mark D. Klein and John E. Stone. In Cray User Group Conference. Cray, May 2014.
83. Runtime and architecture support for efficient data exchange in multi-accelerator applications. Javier Cabezas, Isaac Gelado, John E. Stone, Nacho Navarro, David B. Kirk, and Wen-mei Hwu. IEEE Transactions on Parallel and Distributed Systems, 26:1405-1418, May 2015. (PMC: PMC4500157)
82. Simulation of reaction diffusion processes over biologically relevant size and time scales using multi-GPU workstations. Michael J. Hallock, John E. Stone, Elijah Roberts, Corey Fry, and Zaida Luthey-Schulten. Parallel Computing, 40:86-99, 2014. (PMC: PMC4039640)
81. Methodologies for the analysis of instantaneous lipid diffusion in MD simulations of large membrane systems. Matthieu Chavent, Tyler Reddy, Joseph Goose, Anna Caroline E. Dahl, John E. Stone, Bruno Jobard, and Mark S.P. Sansom. Faraday Discussion, 169:455-475, 2014. (PMC: PMC4208077)
80. A microscopic view of phospholipid insertion into biological membranes. Josh V. Vermaas and Emad Tajkhorshid. Journal of Physical Chemistry B, 118:1754-1764, 2014. (PMC: PMC3933253)
79. Partitioning of amino acids into a model membrane: Capturing the interface. Taras V. Pogorelov, Josh V. Vermaas, Mark J. Arcario, and Emad Tajkhorshid. Journal of Physical Chemistry B, 118:1481-1492, 2014.
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