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Interactions of common synthesis solvents with MOFs studied via free energies of solvation: Implications on stability and polymorph selectionInteractions of common synthesis solvents with MOFs studied via free energies of solvation: Implications on stability and polymorph selection
Interactions of common synthesis solvents with MOFs studied via free energies of solvation: Implications on stability and polymorph selection

F. Fajardo-Rojas, R. Anderson, K. Ardila, A.J. Pak, and D.A. Gomez-Gualdron

Machine learning to design metal-organic frameworks: progress and challenges from a data efficiency perspectiveMachine learning to design metal-organic frameworks: progress and challenges from a data efficiency perspective
Machine learning to design metal-organic frameworks: progress and challenges from a data efficiency perspective

D.A. Gomez-Gualdron, T. Gercina de Vilas, K. Ardila, F. Fajardo-Rojas, A.J. Pak

Deciphering self-assembly mechanisms of IRMOF-n-inspired three-dimensional cubic-symmetry nanoporous crystals from multiscale simulationsDeciphering self-assembly mechanisms of IRMOF-n-inspired three-dimensional cubic-symmetry nanoporous crystals from multiscale simulations
Deciphering self-assembly mechanisms of IRMOF-n-inspired three-dimensional cubic-symmetry nanoporous crystals from multiscale simulations

K. Ardila, T.-W. Liu, D.A. Gomez-Gualdron, A.J. Pak

Architecture of the Sap S-layer of Bacillus anthracis revealed by integrative structural biology
Architecture of the Sap S-layer of Bacillus anthracis revealed by integrative structural biology

A. Sogues, K. Leigh, E.V. Halingstad, S.E. Van der Verren, A.J. Cecil, A. Fioravanti, A.J. Pak, M. Kudryashev, H. Remaut

Molecular dynamics and machine learning stratify motion-dependent activity profiles of S-layer destabilizing nanobodies
Molecular dynamics and machine learning stratify motion-dependent activity profiles of S-layer destabilizing nanobodies

A.J. Cecil, A. Sogues, M. Gurumurthi, K.S. Lane, H. Remaut, A.J. Pak

Formalizing coarse-grained representations of anisotropic interactions at multimeric protein interfaces using virtual sites
Formalizing coarse-grained representations of anisotropic interactions at multimeric protein interfaces using virtual sites

L.F. Christians, E.V. Halingstand, E. Kram, E.M. Okolovitch, A.J. Pak

Computational prediction of coiled-coil protein gelation dynamics and structure
Computational prediction of coiled-coil protein gelation dynamics and structure

D. Britton, L.F. Christians, C. Liu, J. Legocki, Y. Xiao, M. Meleties, L. Yang, M. Cammer, S. Jia, Z. Zhang, F. Mahmoudinobar, Z. Kowalski, P.D. Renfrew, R. Bonneau, D.J. Pochan, A.J. Pak, J.K. Montclare

SlyB encapsulates outer membrane proteins in stress-induced lipid nanodomains
SlyB encapsulates outer membrane proteins in stress-induced lipid nanodomains

A. Janssens, V.S. Nguyen, A.J. Cecil, S.E. Van der Verren, E. Timmerman, M. Deghelt, A.J. Pak, J.-F. Collet, F. Impens, H. Remaut

OpenMSCG: A software tool for bottom-up coarse-grainingOpenMSCG: A software tool for bottom-up coarse-graining
OpenMSCG: A software tool for bottom-up coarse-graining

Y. Peng, A.J. Pak, A.E.P. Durumeric, P.G. Sahrmann, S. Mani, J. Jin, T.D. Loose, J. Beiter, G.A. Voth

Critical mechanistic features of HIV-1 viral capsid assemblyCritical mechanistic features of HIV-1 viral capsid assembly
Critical mechanistic features of HIV-1 viral capsid assembly

M. Gupta, A.J. Pak, G.A. Voth

Bottom-up coarse-graining: Principles and perspectivesBottom-up coarse-graining: Principles and perspectives
Bottom-up coarse-graining: Principles and perspectives

J. Jin, A.J. Pak, A.E.P. Durumeric, T.D. Loose, G.A. Voth

Inositol hexakisphosphate (IP6) accelerates immature HIV-1 Gag protein assembly toward kinetically trapped morphologiesInositol hexakisphosphate (IP6) accelerates immature HIV-1 Gag protein assembly toward kinetically trapped morphologies
Inositol hexakisphosphate (IP6) accelerates immature HIV-1 Gag protein assembly toward kinetically trapped morphologies

A.J. Pak, M. Gupta, M. Yeager, G.A. Voth

Seipin transmembrane segments critically function in triglyceride nucleation and lipid droplet budding from the membraneSeipin transmembrane segments critically function in triglyceride nucleation and lipid droplet budding from the membrane
Seipin transmembrane segments critically function in triglyceride nucleation and lipid droplet budding from the membrane

S. Kim, J. Chung, H. Arlt, A.J. Pak, R.V. Farese Jr., T.C. Walther, G.A. Voth

Cooperative multivalent receptor binding promotes exposure of the SARS-CoV-2 fusion machinery coreCooperative multivalent receptor binding promotes exposure of the SARS-CoV-2 fusion machinery core
Cooperative multivalent receptor binding promotes exposure of the SARS-CoV-2 fusion machinery core

A.J. Pak, A. Yu, Z. Ke, J.A.G. Briggs, G.A. Voth

Preservation of HIV-1 Gag helical bundle symmetry by bevirimat is central to maturation inhibitionPreservation of HIV-1 Gag helical bundle symmetry by bevirimat is central to maturation inhibition
Preservation of HIV-1 Gag helical bundle symmetry by bevirimat is central to maturation inhibition

A.J. Pak, M.D. Purdy, M. Yeager, G.A. Voth

A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). II. Temperature transferability and structural properties at low temperature
A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). II. Temperature transferability and structural properties at low temperature

J. Jin, A.J. Pak, Y. Han, G.A. Voth

A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model
A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model

J. Jin, Y. Han, A.J. Pak, G.A. Voth

Immature HIV-1 assembles from Gag dimers leaving partial hexamers at lattice edges as potential substrates for proteolytic maturation
Immature HIV-1 assembles from Gag dimers leaving partial hexamers at lattice edges as potential substrates for proteolytic maturation

A. Tan*, A.J. Pak*, D.R. Morado, G.A. Voth, J.A.G. Briggs

A multiscale coarse-grained model of the SARS-CoV-2 virion
A multiscale coarse-grained model of the SARS-CoV-2 virion

A. Yu, A.J. Pak, P. He, V. Monje-Galvan, L. Casalino, Z. Gaieb, A.C. Dommer, R.E. Amaro, G.A. Voth

Lipid-composition-mediated forces can stabilize tubular assemblies of I-BAR proteins
Lipid-composition-mediated forces can stabilize tubular assemblies of I-BAR proteins

Z. Jarin, A.J. Pak, P. Bassereau, G.A. Voth

A Helical Assembly of Human ESCRT-I Scaffolds Reverse-Topology Membrane Scission
A Helical Assembly of Human ESCRT-I Scaffolds Reverse-Topology Membrane Scission

T.G. Flower, Y. Takahashi, A. Hudait, K. Rose, N. Tjahjono, A.J. Pak, A.L. Yokom, X. Liang, H.-G. Wang, F. Bouamr, G.A. Voth, J.H. Hurley

TRIM5a self-assembly and compartmentalization of the HIV-1 viral capsid
TRIM5a self-assembly and compartmentalization of the HIV-1 viral capsid

A. Yu, K.A. Skorupka, A.J. Pak, B.K. Ganser-Pornillos, O. Pornillos, G.A. Voth

Understanding missing entropy in coarse-grained systems: Addressing issues of representability and transferability
Understanding missing entropy in coarse-grained systems: Addressing issues of representability and transferability

J. Jin, A.J. Pak, and G.A. Voth

Off-pathway assembly: A broad-spectrum mechanism of action for drugs that undermine controlled HIV-1 viral capsid formation
Off-pathway assembly: A broad-spectrum mechanism of action for drugs that undermine controlled HIV-1 viral capsid formation

A.J. Pak, J.M.A. Grime, A. Yu, and G.A. Voth

Unusual organization of I-BAR proteins on tubular and vesicular membranes
Unusual organization of I-BAR proteins on tubular and vesicular membranes

Z. Jarin, F.-C. Tsai, A. Davtyan, A.J. Pak, P. Bassereau, and G.A. Voth

Systematic coarse-grained lipid force fields with semiexplicit solvation via virtual sites
Systematic coarse-grained lipid force fields with semiexplicit solvation via virtual sites

A.J. Pak, T. Dannenhoffer-Lafage, J.J. Madsen, and G.A. Voth

Advances in coarse-grained modeling of macromolecular complexes
Advances in coarse-grained modeling of macromolecular complexes

A.J. Pak and G.A. Voth

Immature HIV-1 lattice assembly dynamics are regulated by scaffolding from nucleic acid and the plasma membrane
Immature HIV-1 lattice assembly dynamics are regulated by scaffolding from nucleic acid and the plasma membrane

A.J. Pak, J.M.A. Grime, P. Sengupta, A.K. Chen, A.E.P. Durumeric, A. Srivastava, M. Yeager, J.A.G. Briggs, J. Lippincott-Schwartz, and G.A. Voth

Molecular insights into the complex relationship between capacitance and pore morphology in nanoporous carbon-based supercapacitors
Molecular insights into the complex relationship between capacitance and pore morphology in nanoporous carbon-based supercapacitors

A.J. Pak and G.S. Hwang

The bright future for electrode materials of energy devices: Highly conductive porous Na-embedded carbon
The bright future for electrode materials of energy devices: Highly conductive porous Na-embedded carbon

W. Wei, L. Chang, K. Sun, A.J. Pak, E. Paek, G.S. Hwang, and Y.H. Hu

Charging rate dependence on ion migration and stagnation in ionic liquid-filled carbon nanopores
Charging rate dependence on ion migration and stagnation in ionic liquid-filled carbon nanopores

A.J. Pak and G.S. Hwang

Theoretical analysis of thermal transport in graphene supported on hexagonal boron nitride: The importance of strong adhesion due to pi-bond polarization
Theoretical analysis of thermal transport in graphene supported on hexagonal boron nitride: The importance of strong adhesion due to pi-bond polarization

A.J. Pak and G.S. Hwang

What is the thermal conductivity limit of silicon germanium alloys?
What is the thermal conductivity limit of silicon germanium alloys?

Y. Lee*, A.J. Pak*, and G.S. Hwang

On the importance of regulating hydroxyl coverage on the basal plane of graphene oxide for supercapacitors
On the importance of regulating hydroxyl coverage on the basal plane of graphene oxide for supercapacitors

A.J. Pak and G.S. Hwang

Thickness-dependent dielectric constant of few-layer In2Se3 nano-flakes
Thickness-dependent dielectric constant of few-layer In2Se3 nano-flakes

D. Wu*, A.J. Pak*, Y. Liu, X. Wu, Y. Ren, Y. Zhou, Y. Tsai, M. Lin, H. Peng, G.S Hwang, and K. Lai

Principal role of contact-force distribution in determining the thermal conductivity of supported graphene
Principal role of contact-force distribution in determining the thermal conductivity of supported graphene

Y. Lee*, A.J. Pak*, E. Paek, and G.S. Hwang

On the influence of polarization effects in predicting the interfacial structure and capacitance of graphene-like electrodes in ionic liquids
On the influence of polarization effects in predicting the interfacial structure and capacitance of graphene-like electrodes in ionic liquids

E. Paek*, A.J. Pak*, and G.S. Hwang

Impact of graphene edges on enhancing the performance of electrochemical double layer capacitors
Impact of graphene edges on enhancing the performance of electrochemical double layer capacitors

A.J. Pak, E. Paek, and G.S. Hwang

Large capacitance enhancement induced by metal-doping in graphene-based supercapacitors: A first principles-based assessment
Large capacitance enhancement induced by metal-doping in graphene-based supercapacitors: A first principles-based assessment

E. Paek*, A.J. Pak*, and G.S. Hwang

Tailoring the performance of graphene-based supercapacitors using topological defects: a theoretical assessment
Tailoring the performance of graphene-based supercapacitors using topological defects: a theoretical assessment

A.J. Pak, E. Paek, and G.S. Hwang

Curvature effects on the interfacial capacitance of carbon nanotubes in an ionic liquid
Curvature effects on the interfacial capacitance of carbon nanotubes in an ionic liquid

E. Paek*, A.J. Pak*, and G.S. Hwang

Relative contributions of quantum and double layer capacitance to the supercapacitor performance of carbon nanotubes in an ionic liquid
Relative contributions of quantum and double layer capacitance to the supercapacitor performance of carbon nanotubes in an ionic liquid

A.J. Pak*, E. Paek*, G.S. Hwang

On the origin of the enhanced supercapacitor performance of N-doped graphene
On the origin of the enhanced supercapacitor performance of N-doped graphene

E. Paek, A.J. Pak, K.E. Kweon, and G.S. Hwang

A computational study of the interfacial structure and capacitance of graphene in [BMIM][PF6] ionic liquid
A computational study of the interfacial structure and capacitance of graphene in [BMIM][PF6] ionic liquid

E. Paek, A.J. Pak, and G.S. Hwang

Simultaneous optimization of size and short-term operation of an RO plant
Simultaneous optimization of size and short-term operation of an RO plant

C.M. Williams, A. Ghobeity, A.J. Pak, and A. Mitsos