| Uncovering the structure–function relationship in spider silk JL Yarger, BR Cherry, A Van Der Vaart Nature Reviews Materials 3 (3), 1-11, 2018 | 262 | 2018 |
| New developments in applying quantum mechanics to proteins V Gogonea, D Suárez, A van der Vaart, KM Merz Jr Current opinion in structural biology 11 (2), 217-223, 2001 | 135 | 2001 |
| The role of polarization and charge transfer in the solvation of biomolecules A van der Vaart, KM Merz Journal of the American Chemical Society 121 (39), 9182-9190, 1999 | 117 | 1999 |
| Divide and conquer interaction energy decomposition A van der Vaart, KM Merz The Journal of Physical Chemistry A 103 (17), 3321-3329, 1999 | 103 | 1999 |
| Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method A van der Vaart, V Gogonea, SL Dixon, KM Merz Jr Journal of Computational Chemistry 21 (16), 1494-1504, 2000 | 101 | 2000 |
| Extracting the causality of correlated motions from molecular dynamics simulations H Kamberaj, A van der Vaart Biophysical journal 97 (6), 1747-1755, 2009 | 97 | 2009 |
| Cy3-DNA stacking interactions strongly depend on the identity of the terminal basepair J Spiriti, JK Binder, M Levitus, A Van Der Vaart Biophysical journal 100 (4), 1049-1057, 2011 | 94 | 2011 |
| Simulation of conformational transitions by the restricted perturbation–targeted molecular dynamics method A Van Der Vaart, M Karplus The Journal of chemical physics 122 (11), 2005 | 91 | 2005 |
| Modeling, synthesis and biological evaluation of potential retinoid X receptor (RXR) selective agonists: novel analogues of 4-[1-(3, 5, 5, 8, 8-pentamethyl-5, 6, 7, 8 … CE Wagner, PW Jurutka, PA Marshall, TL Groy, A Van Der Vaart, JW Ziller, ... Journal of medicinal chemistry 52 (19), 5950-5966, 2009 | 85 | 2009 |
| Gaussian-mixture umbrella sampling P Maragakis, A van der Vaart, M Karplus The Journal of Physical Chemistry B 113 (14), 4664-4673, 2009 | 76 | 2009 |
| Charge transfer in small hydrogen bonded clusters A van der Vaart, KM Merz Jr The Journal of chemical physics 116 (17), 7380-7388, 2002 | 76 | 2002 |
| Are many-body effects important in protein folding? A van der Vaart, BD Bursulaya, CL Brooks, KM Merz The Journal of Physical Chemistry B 104 (40), 9554-9563, 2000 | 75 | 2000 |
| Simulation of liquid water using semiempirical hamiltonians and the divide and conquer approach G Monard, MI Bernal-Uruchurtu, A Van Der Vaart, KM Merz, ... The Journal of Physical Chemistry A 109 (15), 3425-3432, 2005 | 71 | 2005 |
| Hydrogen-bonding-driven 3D supramolecular assembly of peptidomimetic zipper P Teng, Z Niu, F She, M Zhou, P Sang, GM Gray, G Verma, L Wojtas, ... Journal of the American Chemical Society 140 (17), 5661-5665, 2018 | 66 | 2018 |
| Protein structural transitions and their functional role M Karplus, YQ Gao, J Ma, A van der Vaart, W Yang Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2005 | 65 | 2005 |
| Minimum free energy pathways and free energy profiles for conformational transitions based on atomistic molecular dynamics simulations A van der Vaart, M Karplus The Journal of chemical physics 126 (16), 2007 | 62 | 2007 |
| The unfolding action of GroEL on a protein substrate A van der Vaart, J Ma, M Karplus Biophysical journal 87 (1), 562-573, 2004 | 60 | 2004 |
| De Novo Left‐Handed Synthetic Peptidomimetic Foldamers F She, P Teng, A Peguero‐Tejada, M Wang, N Ma, T Odom, M Zhou, ... Angewandte Chemie 130 (31), 10064-10068, 2018 | 56 | 2018 |
| Right-Handed Helical Foldamers Consisting of De Novo d-AApeptides P Teng, N Ma, DC Cerrato, F She, T Odom, X Wang, LJ Ming, ... Journal of the American Chemical Society 139 (21), 7363-7369, 2017 | 54 | 2017 |
| Photophysical and dynamical properties of doubly linked Cy3–DNA constructs EMS Stennett, N Ma, A Van Der Vaart, M Levitus The Journal of Physical Chemistry B 118 (1), 152-163, 2014 | 53 | 2014 |
